ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3855688

Cc1cc2c(s1)N(C(=O)CN=C2c3ccc(cc3)OC)CC(=O)c4ccc(cc4)OC

Chemical ID:

3855688

Name [?]:

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

SMILES [?]:

Cc1cc2c(s1)N(C(=O)CN=C2c3ccc(cc3)OC)CC(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H22N2O4S/c1-15-12-20-23(17-6-10-19(30-3)11-7-17)25-13-22(28)26(24(20)31-15)14-21(27)16-4-8-18(29-2)9-5-16/h4-12H,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,20,25,29,14,18,26,28,15,17,3,10,21,2,24,13,27,16,4,22,8,12,5,11,7,23,9,30,19,6/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCSNCOCNCCCCCCCOCCCOCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s4d11;s12;s13;d14;s15;d16;d13s17;s16;s19;s7;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0252
Area:	650.481
Solvation:	-6.23682
Coulombic:	-45.3516

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.509
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.65
LogP (Chemaxon):	2.64

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