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Chemical ID: 6927079
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
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Experimental Annotations
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Descriptor Annotations
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