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Chemical ID: 6877207

Cc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)C

Chemical ID:

6877207

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,32,31,29,3,4,23,24,7,27,11,20,13,2,5,22,19,6,25,26,9,16,15,17,14,8,12,10,18,30,28,21/rA:32nCCCCCCCNCOCNCNCCCOCCSCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s19;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.57754
Area:	665.625
Solvation:	-7.06308
Coulombic:	-56.0539

Bond Count [?]

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

Chemical Properties

Molecular Weight:	449.523
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.01
LogP (Chemaxon):	3.51

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