Chemical ID: 4147754

CC1CCc2c(sc(c2C(=O)N)NC(=O)C(=Cc3ccccc3)C#N)C1
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

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Descriptor Annotations

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