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

C30H33N5O4S — CID 67016195

IUPAC2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCOCc1cc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C30H33N5O4S/c1-33-15-18(13-24(29(33)37)31-27-14-19(17-39-3)34(2)32-27)20-8-6-9-25(23(20)16-36)35-12-11-22-21-7-4-5-10-26(21)40-28(22)30(35)38/h6,8-9,13-15,36H,4-5,7,10-12,16-17H2,1-3H3,(H,31,32)
InChIKeyMGOGSLOHSOQZPZ-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.31
Rot. Bonds7

About 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 67016195) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID67016195
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCOCc1cc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nn1C
InChIInChI=1S/C30H33N5O4S/c1-33-15-18(13-24(29(33)37)31-27-14-19(17-39-3)34(2)32-27)20-8-6-9-25(23(20)16-36)35-12-11-22-21-7-4-5-10-26(21)40-28(22)30(35)38/h6,8-9,13-15,36H,4-5,7,10-12,16-17H2,1-3H3,(H,31,32)
InChIKeyMGOGSLOHSOQZPZ-UHFFFAOYSA-N
XLogP4.31
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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]amino]-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]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 67016195) is 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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]amino]-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]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is COCc1cc(Nc2cc(-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]amino]-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 MGOGSLOHSOQZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-33-15-18(13-24(29(33)37)31-27-14-19(17-39-3)34(2)32-27)20-8-6-9-25(23(20)16-36)35-12-11-22-21-7-4-5-10-26(21)40-28(22)30(35)38/h6,8-9,13-15,36H,4-5,7,10-12,16-17H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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]amino]-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 559.69 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[5-[[5-(methoxymethyl)-1-methylpyrazol-3-yl]amino]-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 67016195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).