Chemical ID: 5737610

COc1c(cc(cc1Cl)Cl)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
Chemical ID:
5737610
Name [?]:
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(3,5-dichloro-2-methoxy-phenyl)-prop-2-enamide
SMILES [?]:
COc1c(cc(cc1Cl)Cl)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
InChi [?]:
InChI=1/C19H16Cl2N2O2S/c1-25-18-11(8-12(20)9-15(18)21)6-7-17(24)23-19-14(10-22)13-4-2-3-5-16(13)26-19/h6-9H,2-5H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,11,12,5,7,25,4,6,18,17,8,19,13,3,16,10,9,26,15,14,2,20/rA:26nCOCCCCCCClClCCCONCCCCSCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s4;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;s18s23;s17;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16Cl2N2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.3592
Area:586.163
Solvation:-3.29482
Coulombic:-33.3475
Bond Count [?]
All:28
Single:20
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:407.314
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.3
LogP (Chemaxon):4.71

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