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Chemical ID: 4161726

Cc1cc(ccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)Cl

Chemical ID:

4161726

Name [?]:

N-(4-chloro-2-methyl-phenyl)-2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-acetamide

SMILES [?]:

Cc1cc(ccc1NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)Cl

InChi [?]:

InChI=1/C23H20ClN3O4S/c1-13-8-15(24)5-6-17(13)26-20(28)10-27-12-25-22-21(23(27)29)16(11-32-22)14-4-7-18(30-2)19(9-14)31-3/h4-9,11-12H,10H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,31,29,23,5,6,24,3,27,11,20,13,2,22,4,19,7,25,26,9,16,15,17,32,14,8,12,10,18,30,28,21/rA:32nCCCCCCCNCOCNCNCCCOCCSCCCCCCOCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀ClN₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92011
Area:	677.524
Solvation:	-7.01798
Coulombic:	-56.2971

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	469.941
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.19
LogP (Chemaxon):	3.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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