ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3887478

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)c3cccc(c3)OC)c4cc(c(c(c4)OC)OC)OC)C

Chemical ID:

3887478

Name [?]:

2-[2-(3-methoxyphenyl)-2-oxo-ethyl]-8,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one

SMILES [?]:

Cc1c(sc2c1C(=NCC(=O)N2CC(=O)c3cccc(c3)OC)c4cc(c(c(c4)OC)OC)OC)C

InChi [?]:

InChI=1/C27H28N2O6S/c1-15-16(2)36-27-24(15)25(18-11-21(33-4)26(35-6)22(12-18)34-5)28-13-23(31)29(27)14-20(30)17-8-7-9-19(10-17)32-3/h7-12H,13-14H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,36,23,31,35,33,18,17,19,21,29,25,9,13,2,3,16,24,20,14,28,26,10,6,7,27,5,8,12,15,11,22,30,34,32,4/E:(4,5)(11,12)(21,22)(33,34)/rA:36nCCCSCCCNCCONCCOCCCCCCOCCCCCCCOCOCOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s8;s9;d10;s5s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s7;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₆S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49418
Area:	718.51
Solvation:	-9.46857
Coulombic:	-58.4309

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	508.587
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.22
LogP (Chemaxon):	2.6

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value