Chemical ID: 6898212

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)CC
Chemical ID:
6898212
Name [?]:
N-(4-ethylphenyl)-2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)CC
InChi [?]:
InChI=1/C25H25N3O2S/c1-4-17-6-10-19(11-7-17)21-14-31-24-22(21)25(30)28(15-26-24)16(3)23(29)27-20-12-8-18(5-2)9-13-20/h6-16H,4-5H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,20,2,30,4,8,26,28,5,7,25,29,10,17,19,3,27,6,24,9,13,21,12,14,18,23,16,22,15,11/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCCCCCCCCSCCCONCNCCCONCCCCCCCC/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;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2S
All Atoms:56
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.3912
Area:664.583
Solvation:-3.22338
Coulombic:-45.1939
Bond Count [?]
All:34
Single:23
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:431.551
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.11
LogP (Chemaxon):5.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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