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

C31H32FN3O3S — CID 155052516

IUPAC2-[4-[[6-butyl-5-(2-fluoro-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)c1ccccc1F
InChIInChI=1S/C31H32FN3O3S/c1-5-6-14-25-27(35(4)26-15-10-9-13-24(26)32)28(36)29(30(37)33-25)39-21-18-16-20(17-19-21)22-11-7-8-12-23(22)31(38)34(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,33,36,37)
InChIKeyXWDZAHZHVMNWAD-UHFFFAOYSA-N
MW545.68 g/mol
LogP6.85
Rot. Bonds9

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

2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 155052516) has the molecular formula C31H32FN3O3S and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
PubChem CID155052516
Molecular FormulaC31H32FN3O3S
Molecular Weight545.68 g/mol
Exact Mass545.21
IUPAC Name2-[4-[[6-butyl-5-(2-fluoro-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)c1ccccc1F
InChIInChI=1S/C31H32FN3O3S/c1-5-6-14-25-27(35(4)26-15-10-9-13-24(26)32)28(36)29(30(37)33-25)39-21-18-16-20(17-19-21)22-11-7-8-12-23(22)31(38)34(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,33,36,37)
InChIKeyXWDZAHZHVMNWAD-UHFFFAOYSA-N
XLogP6.85
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[[6-butyl-5-(3-cyano-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide
CID 155052631
6-butyl-5-(N,3-dimethylanilino)-3-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfanyl-4-hydroxy-1H-pyridin-2-one
CID 155052465
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
2-[4-[[6-butyl-5-(N-ethylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]benzaldehyde
CID 155052467
6-butyl-5-(N,2-dimethylanilino)-4-hydroxy-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 139557887
6-butyl-5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
CID 155052557
3-butyl-2-hydroxy-N,N-dimethylbenzamide
CID 22930623
5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
CID 155052493
2-[4-(2-methoxyethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 91319967
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
3-amino-2-(2-fluoro-N-methylanilino)benzamide
CID 112578744
ethyl 6-butyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carboxylate
CID 20553774

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide (CID 155052516) is 2-[4-[[6-butyl-5-(2-fluoro-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-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-[[6-butyl-5-(2-fluoro-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)c1ccccc1F.
What is the InChIKey of 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is XWDZAHZHVMNWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3S/c1-5-6-14-25-27(35(4)26-15-10-9-13-24(26)32)28(36)29(30(37)33-25)39-21-18-16-20(17-19-21)22-11-7-8-12-23(22)31(38)34(2)3/h7-13,15-19H,5-6,14H2,1-4H3,(H2,33,36,37).
What are the key properties of 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide?
2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 545.68 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-butyl-5-(2-fluoro-N-methylanilino)-4-hydroxy-2-oxo-1H-pyridin-3-yl]sulfanyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).