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Chemical ID: 4147754
Chemical ID:
4147754
Name [?]:
2-(2-cyano-3-phenyl-prop-2-enoyl)amino-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES [?]:
CC1CCc2c(sc(c2C(=O)N)NC(=O)C(=Cc3ccccc3)C#N)C1
InChi [?]:
InChI=1/C20H19N3O2S/c1-12-7-8-15-16(9-12)26-20(17(15)18(22)24)23-19(25)14(11-21)10-13-5-3-2-4-6-13/h2-6,10,12H,7-9H2,1H3,(H2,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,3,4,26,17,24,2,18,16,5,6,9,10,14,8,25,12,13,11,15,7/E:(3,4)(5,6)/rA:26cCCCCCCSCCCONNCOCCCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s8;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s16;t24;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9602 |
Area: | 569.749 |
Solvation: | -3.28352 |
Coulombic: | -51.4529 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.45 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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