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

C29H28N4O3S — CID 54596724

IUPAC2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cccnc2)c1=O
InChIInChI=1S/C29H28N4O3S/c1-32-16-18(14-24(28(32)35)31-19-6-5-12-30-15-19)20-8-4-9-25(23(20)17-34)33-13-11-22-21-7-2-3-10-26(21)37-27(22)29(33)36/h4-6,8-9,12,14-16,31,34H,2-3,7,10-11,13,17H2,1H3
InChIKeyUFAJKEJFXPFOBT-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.83
Rot. Bonds5

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

2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 54596724) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-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-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID54596724
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2cccnc2)c1=O
InChIInChI=1S/C29H28N4O3S/c1-32-16-18(14-24(28(32)35)31-19-6-5-12-30-15-19)20-8-4-9-25(23(20)17-34)33-13-11-22-21-7-2-3-10-26(21)37-27(22)29(33)36/h4-6,8-9,12,14-16,31,34H,2-3,7,10-11,13,17H2,1H3
InChIKeyUFAJKEJFXPFOBT-UHFFFAOYSA-N
XLogP4.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-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-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-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-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 54596724) is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-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-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-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-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]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(Nc2cccnc2)c1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is UFAJKEJFXPFOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-32-16-18(14-24(28(32)35)31-19-6-5-12-30-15-19)20-8-4-9-25(23(20)17-34)33-13-11-22-21-7-2-3-10-26(21)37-27(22)29(33)36/h4-6,8-9,12,14-16,31,34H,2-3,7,10-11,13,17H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 512.64 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyridin-3-ylamino)-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 54596724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).