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

C24H31NO2S — CID 130206344

IUPAC(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCCOc1ccc([C@]2(C)CC(c3ccc(C)s3)=C(C)C(=O)N2)cc1
InChIInChI=1S/C24H31NO2S/c1-5-6-7-8-15-27-20-12-10-19(11-13-20)24(4)16-21(18(3)23(26)25-24)22-14-9-17(2)28-22/h9-14H,5-8,15-16H2,1-4H3,(H,25,26)/t24-/m0/s1
InChIKeyXUUVFVQXFPYNLA-DEOSSOPVSA-N
MW397.58 g/mol
LogP6.22
Rot. Bonds8

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

(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (PubChem CID 130206344) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
PubChem CID130206344
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCCOc1ccc([C@]2(C)CC(c3ccc(C)s3)=C(C)C(=O)N2)cc1
InChIInChI=1S/C24H31NO2S/c1-5-6-7-8-15-27-20-12-10-19(11-13-20)24(4)16-21(18(3)23(26)25-24)22-14-9-17(2)28-22/h9-14H,5-8,15-16H2,1-4H3,(H,25,26)/t24-/m0/s1
InChIKeyXUUVFVQXFPYNLA-DEOSSOPVSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
CID 130206328
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
N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
CID 131971965
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(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
2-(4-hexoxyphenyl)-2-methyl-1,3-dihydroquinazolin-4-one
CID 54779345
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
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one (CID 130206344) is (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is CCCCCCOc1ccc([C@]2(C)CC(c3ccc(C)s3)=C(C)C(=O)N2)cc1.
What is the InChIKey of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
The InChIKey is XUUVFVQXFPYNLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-5-6-7-8-15-27-20-12-10-19(11-13-20)24(4)16-21(18(3)23(26)25-24)22-14-9-17(2)28-22/h9-14H,5-8,15-16H2,1-4H3,(H,25,26)/t24-/m0/s1.
What are the key properties of (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one has a molecular weight of 397.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).