(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

C24H25FN4O4S — CID 134489862

IUPAC(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
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccc(C(C)=O)s3)=C(N3N=NCC3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C24H25FN4O4S/c1-4-5-10-33-15-6-7-17(18(25)11-15)24(3)12-16(20-9-8-19(34-20)14(2)30)22(23(32)27-24)29-21(31)13-26-28-29/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeySJHRDAOSHGGOQO-DEOSSOPVSA-N
MW484.55 g/mol
LogP4.62
Rot. Bonds8

About (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

(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 (PubChem CID 134489862) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134489862
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
IUPAC Name(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
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccc(C(C)=O)s3)=C(N3N=NCC3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C24H25FN4O4S/c1-4-5-10-33-15-6-7-17(18(25)11-15)24(3)12-16(20-9-8-19(34-20)14(2)30)22(23(32)27-24)29-21(31)13-26-28-29/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeySJHRDAOSHGGOQO-DEOSSOPVSA-N
XLogP4.62
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
CID 137102380
2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
CID 131971644
4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444505
(2S)-2-(4-hexoxyphenyl)-2,5-dimethyl-4-(5-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
CID 130206344
(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444546
(2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444557
(2S)-2-(4-butoxy-2-fluorophenyl)-N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-2-(4-butoxy-2-fluorophenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-2-(4-butoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-2-(4-pentylphenyl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-2-methyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-1,3-dihydropyridine-5-carboxamide
CID 157240022
2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-2-methyl-N-methylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-1,3-dihydropyridine-5-carboxamide
CID 159482781
(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
CID 130206328
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
CID 137102368
(2S)-4-(5-cyclopropylthiophen-2-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 118362544

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc([C@]2(C)CC(c3ccc(C(C)=O)s3)=C(N3N=NCC3=O)C(=O)N2)c(F)c1.
What is the InChIKey of (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?
The InChIKey is SJHRDAOSHGGOQO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-4-5-10-33-15-6-7-17(18(25)11-15)24(3)12-16(20-9-8-19(34-20)14(2)30)22(23(32)27-24)29-21(31)13-26-28-29/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,27,32)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134489862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).