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Chemical ID: 6898215

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccccc4

Chemical ID:

6898215

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccccc4

InChi [?]:

InChI=1/C24H23N3O2S/c1-4-17-10-12-19(13-11-17)26-22(28)15(2)27-14-25-23-21(24(27)29)20(16(3)30-23)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,13,24,2,28,27,29,26,30,4,8,5,7,15,12,22,3,25,6,21,18,10,17,19,16,9,14,11,20,23/E:(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCNCOCCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s21;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₂S
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7722
Area:	637.38
Solvation:	-3.16228
Coulombic:	-45.0803

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	417.524
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.06
LogP (Chemaxon):	5.13

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