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Chemical ID: 6898256

Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)Cl

Chemical ID:

6898256

Name [?]:

2-[7-(4-chlorophenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(2,4-dimethylphenyl)-propanamide

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C24H22ClN3O2S/c1-13-5-10-19(14(2)11-13)27-22(29)15(3)28-12-26-23-21(24(28)30)20(16(4)31-23)17-6-8-18(25)9-7-17/h5-12,15H,1-4H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,8,13,24,3,26,30,27,29,4,7,15,2,6,12,22,25,28,5,21,18,10,17,19,31,16,9,14,11,20,23/E:(6,7)(8,9)/rA:31cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s21;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂ClN₃O₂S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5111
Area:	664.312
Solvation:	-3.0967
Coulombic:	-44.8013

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	451.969
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.45
LogP (Chemaxon):	5.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value