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Chemical ID: 4159274

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4Cl

Chemical ID:

4159274

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4Cl

InChi [?]:

InChI=1/C23H20ClN3O3S/c1-2-11-30-16-9-7-15(8-10-16)17-13-31-22-21(17)23(29)27(14-25-22)12-20(28)26-19-6-4-3-5-18(19)24/h3-10,13-14H,2,11-12H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,26,7,9,6,10,3,21,12,19,8,5,11,30,25,22,15,14,16,31,20,24,18,23,17,4,13/E:(7,8)(9,10)/rA:31nCCCOCCCCCCCCSCCCONCNCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀ClN₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1209
Area:	675.031
Solvation:	-4.75487
Coulombic:	-51.4992

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.942
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.1
LogP (Chemaxon):	4.16

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