2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C29H31N5O4S — CID 54596794

IUPAC2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cnn(CCO)c2)c1=O
InChIInChI=1S/C29H31N5O4S/c1-32-15-18(13-24(28(32)37)31-19-14-30-33(16-19)11-12-35)20-6-4-7-25(23(20)17-36)34-10-9-22-21-5-2-3-8-26(21)39-27(22)29(34)38/h4,6-7,13-16,31,35-36H,2-3,5,8-12,17H2,1H3
InChIKeyQNWHFONVRRSELD-UHFFFAOYSA-N
MW545.67 g/mol
LogP3.62
Rot. Bonds7

About 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 54596794) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID54596794
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cnn(CCO)c2)c1=O
InChIInChI=1S/C29H31N5O4S/c1-32-15-18(13-24(28(32)37)31-19-14-30-33(16-19)11-12-35)20-6-4-7-25(23(20)17-36)34-10-9-22-21-5-2-3-8-26(21)39-27(22)29(34)38/h4,6-7,13-16,31,35-36H,2-3,5,8-12,17H2,1H3
InChIKeyQNWHFONVRRSELD-UHFFFAOYSA-N
XLogP3.62
TPSA112.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 54596794) is 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cnn(CCO)c2)c1=O.
What is the InChIKey of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is QNWHFONVRRSELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-32-15-18(13-24(28(32)37)31-19-14-30-33(16-19)11-12-35)20-6-4-7-25(23(20)17-36)34-10-9-22-21-5-2-3-8-26(21)39-27(22)29(34)38/h4,6-7,13-16,31,35-36H,2-3,5,8-12,17H2,1H3.
What are the key properties of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 545.67 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 54596794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).