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Chemical ID: 6877208

Cc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877208

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C23H21N3O4S/c1-14-4-7-16(8-5-14)25-20(27)11-26-13-24-22-21(23(26)28)17(12-31-22)15-6-9-18(29-2)19(10-15)30-3/h4-10,12-13H,11H2,1-3H3,(H,25,27)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₄S
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0226
Area:	646.087
Solvation:	-7.12959
Coulombic:	-56.0633

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.497
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.78
LogP (Chemaxon):	3.69

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