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Chemical ID: 6877215

COc1ccc(c(c1)OC)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877215

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H23N3O6S/c1-30-15-6-7-17(19(10-15)32-3)26-21(28)11-27-13-25-23-22(24(27)29)16(12-34-23)14-5-8-18(31-2)20(9-14)33-4/h5-10,12-13H,11H2,1-4H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,34,10,32,26,4,5,27,30,8,14,23,16,25,3,22,6,28,7,29,12,19,18,20,17,11,15,13,21,2,33,9,31,24/rA:34nCOCCCCCCOCNCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s15s19;d20;s19;d22;s18s23;s22;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₆S
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40928
Area:	695.64
Solvation:	-8.98171
Coulombic:	-70.0388

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	481.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.18
LogP (Chemaxon):	2.72

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