ChemDB: Chemical Search
Download
Chemical ID: 6181244
Chemical ID:
6181244
Name [?]:
methyl 5-cyano-6-hexylsulfanyl-4-(o-tolyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES [?]:
CCCCCCSC1=C(C(C(C(=O)N1)C(=O)OC)c2ccccc2C)C#N
InChi [?]:
InChI=1/C21H26N2O3S/c1-4-5-6-9-12-27-20-16(13-22)17(15-11-8-7-10-14(15)2)18(19(24)23-20)21(25)26-3/h7-8,10-11,17-18H,4-6,9,12H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,18,2,3,4,22,21,5,23,20,6,26,24,19,9,10,11,12,8,15,27,14,13,16,17,7/rA:27cCCCCCCSCCCCCONCOOCCCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s10;s11;d12;s8s12;s11;d15;s15;s17;s10;s19;d20;s21;d22;d19s23;s24;s9;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.46 |
Area: | 608.155 |
Solvation: | -3.7439 |
Coulombic: | -42.4566 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|