Chemical ID: 6451106

CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2)C(=O)OCCC#N
Chemical ID:
6451106
Name [?]:
2-cyanoethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2)C(=O)OCCC#N
InChi [?]:
InChI=1/C18H17N3O2S/c1-12-15(18(22)23-10-6-9-19)16(13-7-4-3-5-8-13)14(11-20)17(21-12)24-2/h3-5,7-8,16,21H,6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,15,14,16,22,13,17,23,21,10,2,12,5,3,4,6,18,24,11,7,19,20,8/E:(4,5)(7,8)/rA:24cCCCCCCNSCCNCCCCCCCOOCCCN/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s3;d18;s18;s20;s21;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3O2S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.3252
Area:535.958
Solvation:-3.07372
Coulombic:-36.8146
Bond Count [?]
All:25
Single:17
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:339.413
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.44
LogP (Chemaxon):2.15

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Descriptor Annotations

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