1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

C17H20N2O2S — CID 131948660

IUPAC1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)c1cn(C)c(C)cc1=O
InChIInChI=1S/C17H20N2O2S/c1-5-8-19(10-14-7-6-13(3)22-14)17(21)15-11-18(4)12(2)9-16(15)20/h5-7,9,11H,1,8,10H2,2-4H3
InChIKeyLNOCAMQSJSYVGL-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.89
Rot. Bonds5

About 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 131948660) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
PubChem CID131948660
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)c1cn(C)c(C)cc1=O
InChIInChI=1S/C17H20N2O2S/c1-5-8-19(10-14-7-6-13(3)22-14)17(21)15-11-18(4)12(2)9-16(15)20/h5-7,9,11H,1,8,10H2,2-4H3
InChIKeyLNOCAMQSJSYVGL-UHFFFAOYSA-N
XLogP2.89
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (CID 131948660) is 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is C=CCN(Cc1ccc(C)s1)C(=O)c1cn(C)c(C)cc1=O.
What is the InChIKey of 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is LNOCAMQSJSYVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-5-8-19(10-14-7-6-13(3)22-14)17(21)15-11-18(4)12(2)9-16(15)20/h5-7,9,11H,1,8,10H2,2-4H3.
What are the key properties of 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?
1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 131948660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).