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Chemical ID: 6898291

CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

Chemical ID:

6898291

Name [?]:

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

SMILES [?]:

CC(C(=O)Nc1ccc(cc1)OC)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,13,25,29,7,11,26,28,8,10,22,15,2,24,6,27,9,21,18,3,17,19,16,5,14,4,20,30,12,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCONCCCCCCOCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₄S
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3514
Area:	647.61
Solvation:	-5.83886
Coulombic:	-57.332

Bond Count [?]

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

Chemical Properties

Molecular Weight:	435.497
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.14
LogP (Chemaxon):	3.76

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

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Chemical Mix	Source	External ID	Descriptor	Value