(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one

C22H27NO2S — CID 130206328

IUPAC(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3cc(C)cs3)=C(C)C(=O)N2)cc1
InChIInChI=1S/C22H27NO2S/c1-5-6-11-25-18-9-7-17(8-10-18)22(4)13-19(16(3)21(24)23-22)20-12-15(2)14-26-20/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,23,24)/t22-/m0/s1
InChIKeyVJZOCROTQAUCRU-QFIPXVFZSA-N
MW369.53 g/mol
LogP5.44
Rot. Bonds6

About (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one

(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (PubChem CID 130206328) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
PubChem CID130206328
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3cc(C)cs3)=C(C)C(=O)N2)cc1
InChIInChI=1S/C22H27NO2S/c1-5-6-11-25-18-9-7-17(8-10-18)22(4)13-19(16(3)21(24)23-22)20-12-15(2)14-26-20/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,23,24)/t22-/m0/s1
InChIKeyVJZOCROTQAUCRU-QFIPXVFZSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
CID 130206344
2-(4-butoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2,5-dimethyl-1,3-dihydropyridin-6-one
CID 130206330
4-hydroxy-2-methyl-6-oxo-2-(4-propoxyphenyl)-1,3-dihydropyridine-5-carbonitrile
CID 163486413
2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444459
(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444525
2-(4-ethoxyphenyl)-2-methylpyrrolidine
CID 66467822
(2S)-4-(5-acetylthiophen-2-yl)-2-(4-butoxy-2-fluorophenyl)-2-methyl-5-(5-oxo-4H-triazol-1-yl)-1,3-dihydropyridin-6-one
CID 134489862
N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
CID 131971965
(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide
CID 131975267
(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062800
1,3,5-tributoxybenzene
CID 15933337
2-(4-hexoxyphenyl)-2-methyl-1,3-dihydroquinazolin-4-one
CID 54779345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (CID 130206328) is (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc([C@]2(C)CC(c3cc(C)cs3)=C(C)C(=O)N2)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The InChIKey is VJZOCROTQAUCRU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-5-6-11-25-18-9-7-17(8-10-18)22(4)13-19(16(3)21(24)23-22)20-12-15(2)14-26-20/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,23,24)/t22-/m0/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one has a molecular weight of 369.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130206328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).