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Chemical ID: 6898258

Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)cc(s3)c4ccccc4

Chemical ID:

6898258

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)C(C)n2cnc3c(c2=O)cc(s3)c4ccccc4

InChi [?]:

InChI=1/C23H21N3O2S/c1-14-9-10-19(15(2)11-14)25-21(27)16(3)26-13-24-22-18(23(26)28)12-20(29-22)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,8,13,27,26,28,25,29,3,4,7,21,15,2,6,12,24,18,5,22,10,17,19,16,9,14,11,20,23/E:(5,6)(7,8)/rA:29cCCCCCCCCNCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₂S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5053
Area:	625.0
Solvation:	-3.11965
Coulombic:	-45.0184

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	403.498
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.64
LogP (Chemaxon):	4.3

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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