5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one

C29H27N5O2S — CID 155052493

IUPAC5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
SMILESCCN(c1ccccc1)c1c(-c2ccn(C)n2)[nH]c(=O)c(Sc2ccc(-c3cccnc3C)cc2)c1O
InChIInChI=1S/C29H27N5O2S/c1-4-34(21-9-6-5-7-10-21)26-25(24-16-18-33(3)32-24)31-29(36)28(27(26)35)37-22-14-12-20(13-15-22)23-11-8-17-30-19(23)2/h5-18H,4H2,1-3H3,(H2,31,35,36)
InChIKeyMMKLQNQKTWLCSP-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.16
Rot. Bonds7

About 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one

5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one (PubChem CID 155052493) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
PubChem CID155052493
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one
SMILESCCN(c1ccccc1)c1c(-c2ccn(C)n2)[nH]c(=O)c(Sc2ccc(-c3cccnc3C)cc2)c1O
InChIInChI=1S/C29H27N5O2S/c1-4-34(21-9-6-5-7-10-21)26-25(24-16-18-33(3)32-24)31-29(36)28(27(26)35)37-22-14-12-20(13-15-22)23-11-8-17-30-19(23)2/h5-18H,4H2,1-3H3,(H2,31,35,36)
InChIKeyMMKLQNQKTWLCSP-UHFFFAOYSA-N
XLogP6.16
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?
The IUPAC name of 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one (CID 155052493) is 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one is CCN(c1ccccc1)c1c(-c2ccn(C)n2)[nH]c(=O)c(Sc2ccc(-c3cccnc3C)cc2)c1O.
What is the InChIKey of 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?
The InChIKey is MMKLQNQKTWLCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-4-34(21-9-6-5-7-10-21)26-25(24-16-18-33(3)32-24)31-29(36)28(27(26)35)37-22-14-12-20(13-15-22)23-11-8-17-30-19(23)2/h5-18H,4H2,1-3H3,(H2,31,35,36).
What are the key properties of 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one?
5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one has a molecular weight of 509.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethylanilino)-4-hydroxy-6-(1-methylpyrazol-3-yl)-3-[4-(2-methyl-3-pyridinyl)phenyl]sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 155052493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).