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Chemical ID: 6877209

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877209

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H23N3O4S/c1-4-15-5-8-17(9-6-15)26-21(28)12-27-14-25-23-22(24(27)29)18(13-32-23)16-7-10-19(30-2)20(11-16)31-3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,32,30,2,4,8,24,5,7,25,28,12,21,14,3,23,6,20,26,27,10,17,16,18,15,9,13,11,19,31,29,22/E:(5,6)(8,9)/rA:32nCCCCCCCCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₄S
All Atoms:	55
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.68879
Area:	671.77
Solvation:	-7.10545
Coulombic:	-56.4183

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.523
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.25
LogP (Chemaxon):	4.09

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