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Chemical ID: 6883304

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C

Chemical ID:

6883304

Name [?]:

4-[(3-chloro-4-methyl-phenyl)carbamoylmethyl]-7-methyl-5-oxo-N-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide

SMILES [?]:

Cc1ccc(cc1Cl)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C

InChi [?]:

InChI=1/C23H19ClN4O3S/c1-13-8-9-16(10-17(13)24)26-18(29)11-28-12-25-22-19(23(28)31)14(2)20(32-22)21(30)27-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,26,29)(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,32,29,28,30,27,31,3,4,6,12,14,2,20,26,5,7,10,17,21,23,16,18,8,15,9,25,13,11,24,19,22/E:(4,5)(6,7)/rA:32nCCCCCCCClNCOCNCNCCCOCCSCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;d27;s28;d29;d26s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉ClN₄O₃S
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7149
Area:	681.762
Solvation:	-4.3291
Coulombic:	-64.1552

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	466.941
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.48
LogP (Chemaxon):	4.3

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