Chemical ID: 6927079

CC1=C(C(C(=C(N1)S)C#N)c2ccc(cc2)OC)C(=O)OC
Chemical ID:
6927079
Name [?]:
methyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)S)C#N)c2ccc(cc2)OC)C(=O)OC
InChi [?]:
InChI=1/C16H16N2O3S/c1-9-13(16(19)21-3)14(12(8-17)15(22)18-9)10-4-6-11(20-2)7-5-10/h4-7,14,18,22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,22,12,16,13,15,9,2,11,14,5,3,4,6,19,10,7,20,17,21,8/E:(4,5)(6,7)/rA:22cCCCCCCNSCNCCCCCCOCCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;t9;s4;s11;d12;s13;d14;d11s15;s14;s17;s3;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H16N2O3S
All Atoms:38
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:8.29952
Area:487.073
Solvation:-3.8773
Coulombic:-42.1181
Bond Count [?]
All:23
Single:16
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:316.376
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.34
LogP (Chemaxon):1.38

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue