Chemical ID: 4145645

COc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
Chemical ID:
4145645
Name [?]:
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-(4-methoxyphenyl)-prop-2-enamide
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCC3)C#N
InChi [?]:
InChI=1/C19H18N2O2S/c1-23-14-9-6-13(7-10-14)8-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)24-19/h6-11H,2-5H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,5,7,9,4,8,10,23,6,3,16,15,17,11,14,24,13,12,2,18/E:(6,7)(9,10)/rA:24nCOCCCCCCCCCONCCCCSCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;s16s21;s15;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18N2O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.59563
Area:538.342
Solvation:-3.86292
Coulombic:-32.0912
Bond Count [?]
All:26
Single:18
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:338.424
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.05
LogP (Chemaxon):3.67

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