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

C31H34N4O4S — CID 58044149

IUPAC2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCOCc1cc(Cc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C31H34N4O4S/c1-33-16-20(13-19(30(33)37)14-21-15-22(18-39-3)34(2)32-21)23-8-6-9-27(26(23)17-36)35-12-11-25-24-7-4-5-10-28(24)40-29(25)31(35)38/h6,8-9,13,15-16,36H,4-5,7,10-12,14,17-18H2,1-3H3
InChIKeyUFYHXFKPMOHNRG-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.16
Rot. Bonds7

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

2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044149) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044149
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCOCc1cc(Cc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C31H34N4O4S/c1-33-16-20(13-19(30(33)37)14-21-15-22(18-39-3)34(2)32-21)23-8-6-9-27(26(23)17-36)35-12-11-25-24-7-4-5-10-28(24)40-29(25)31(35)38/h6,8-9,13,15-16,36H,4-5,7,10-12,14,17-18H2,1-3H3
InChIKeyUFYHXFKPMOHNRG-UHFFFAOYSA-N
XLogP4.16
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]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-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044149) is 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is COCc1cc(Cc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is UFYHXFKPMOHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-33-16-20(13-19(30(33)37)14-21-15-22(18-39-3)34(2)32-21)23-8-6-9-27(26(23)17-36)35-12-11-25-24-7-4-5-10-28(24)40-29(25)31(35)38/h6,8-9,13,15-16,36H,4-5,7,10-12,14,17-18H2,1-3H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 558.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).