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Chemical ID: 5737610
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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