4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide

C17H18N2O2S — CID 717110

IUPAC4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-10-4-6-13(7-5-10)14(20)9-22-17-15(16(18)21)11(2)8-12(3)19-17/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyMWMAPEHVMCKGKF-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.08
Rot. Bonds5

About 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide

4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide (PubChem CID 717110) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
PubChem CID717110
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-10-4-6-13(7-5-10)14(20)9-22-17-15(16(18)21)11(2)8-12(3)19-17/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyMWMAPEHVMCKGKF-UHFFFAOYSA-N
XLogP3.08
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide (CID 717110) is 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide is Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1.
What is the InChIKey of 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is MWMAPEHVMCKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10-4-6-13(7-5-10)14(20)9-22-17-15(16(18)21)11(2)8-12(3)19-17/h4-8H,9H2,1-3H3,(H2,18,21).
What are the key properties of 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide?
4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 717110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).