ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4159232

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

Chemical ID:

4159232

Name [?]:

N-(4-ethylphenyl)-2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H21N3O3S/c1-3-15-4-8-17(9-5-15)25-20(27)12-26-14-24-22-21(23(26)28)19(13-30-22)16-6-10-18(29-2)11-7-16/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,30,2,4,8,24,28,5,7,25,27,12,21,14,3,23,6,26,20,10,17,16,18,15,9,13,11,19,29,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8133
Area:	637.93
Solvation:	-5.13492
Coulombic:	-50.1274

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	419.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.6
LogP (Chemaxon):	4.34

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