Chemical ID: 6181244

CCCCCCSC1=C(C(C(C(=O)N1)C(=O)OC)c2ccccc2C)C#N
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

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Descriptor Annotations

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