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Chemical ID: 6883300

Cc1ccc(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C)Cl

Chemical ID:

6883300

Name [?]:

4-[(5-chloro-2-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(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,28,27,29,26,30,3,4,6,11,13,2,19,5,25,7,9,16,20,22,15,17,32,14,24,8,12,10,23,18,21/E:(4,5)(6,7)/rA:32nCCCCCCCNCOCNCNCCCOCCSCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;d22;s22;s24;s25;d26;s27;d28;d25s29;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.7874
Area:	684.594
Solvation:	-4.32747
Coulombic:	-64.1874

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):	3.65

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