Chemical ID: 6897935

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccccc4
Chemical ID:
6897935
Name [?]:
2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-3-16-9-11-17(12-10-16)19-13-29-22-20(19)23(28)26(14-24-22)15(2)21(27)25-18-7-5-4-6-8-18/h4-15H,3H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,2,27,26,28,25,29,4,8,5,7,10,17,19,3,6,24,9,13,21,12,14,18,23,16,22,15,11/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCCCSCCCONCNCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N3O2S
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.1899
Area:616.329
Solvation:-3.21829
Coulombic:-45.086
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:403.498
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.21
LogP (Chemaxon):5.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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