2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide

C32H32N4O3S — CID 155052631

IUPAC2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
SMILESCCCCc1[nH]c(=O)c(Sc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c(O)c1N(C)c1cccc(C#N)c1
InChIInChI=1S/C32H32N4O3S/c1-5-6-14-27-28(36(4)23-11-9-10-21(19-23)20-33)29(37)30(31(38)34-27)40-24-17-15-22(16-18-24)25-12-7-8-13-26(25)32(39)35(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,34,37,38)
InChIKeyYYIRPRVSDWPKRV-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.58
Rot. Bonds9

About 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide

2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 155052631) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
PubChem CID155052631
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
SMILESCCCCc1[nH]c(=O)c(Sc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c(O)c1N(C)c1cccc(C#N)c1
InChIInChI=1S/C32H32N4O3S/c1-5-6-14-27-28(36(4)23-11-9-10-21(19-23)20-33)29(37)30(31(38)34-27)40-24-17-15-22(16-18-24)25-12-7-8-13-26(25)32(39)35(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,34,37,38)
InChIKeyYYIRPRVSDWPKRV-UHFFFAOYSA-N
XLogP6.58
TPSA100.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
CID 155052465
2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
CID 155052467
3-[[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-1H-pyridin-3-yl]-methylamino]benzonitrile
CID 139576902
6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-5-(4-methoxy-N-methylanilino)-1H-pyridin-2-one
CID 155052542
3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile
CID 155052649
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
6-butyl-5-(3-chloro-N-methylanilino)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
CID 139576630
6-butyl-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-5-(3-methoxy-N-methylanilino)-1H-pyridin-2-one
CID 139557817
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
3-butyl-2-hydroxy-N,N-dimethylbenzamide
CID 22930623
6-butyl-5-(N-ethylanilino)-4-hydroxy-3-[4-[2-(methoxymethyl)phenyl]phenyl]sulfinyl-1H-pyridin-2-one
CID 155052626
5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
CID 155052493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide (CID 155052631) is 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide is CCCCc1[nH]c(=O)c(Sc2ccc(-c3ccccc3C(=O)N(C)C)cc2)c(O)c1N(C)c1cccc(C#N)c1.
What is the InChIKey of 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is YYIRPRVSDWPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-5-6-14-27-28(36(4)23-11-9-10-21(19-23)20-33)29(37)30(31(38)34-27)40-24-17-15-22(16-18-24)25-12-7-8-13-26(25)32(39)35(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,34,37,38).
What are the key properties of 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 552.70 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155052631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).