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Chemical ID: 4145645
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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