2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C28H26N4O3S — CID 58043873

About 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043873) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• PubChem CID: 58043873
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• SMILES: O=C1c2sc3c(c2CCN1c1cccc(-c2c[nH]c(=O)c(Cc4ccncn4)c2)c1CO)CCCC3
• InChI: InChI=1S/C28H26N4O3S/c33-15-23-20(18-12-17(27(34)30-14-18)13-19-8-10-29-16-31-19)5-3-6-24(23)32-11-9-22-21-4-1-2-7-25(21)36-26(22)28(32)35/h3,5-6,8,10,12,14,16,33H,1-2,4,7,9,11,13,15H2,(H,30,34)
• InChIKey: UGTZEQBYCJWSPF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The IUPAC name of 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043873) is 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]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-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The canonical SMILES for 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is O=C1c2sc3c(c2CCN1c1cccc(-c2c[nH]c(=O)c(Cc4ccncn4)c2)c1CO)CCCC3.

What is the InChIKey of 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The InChIKey is UGTZEQBYCJWSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c33-15-23-20(18-12-17(27(34)30-14-18)13-19-8-10-29-16-31-19)5-3-6-24(23)32-11-9-22-21-4-1-2-7-25(21)36-26(22)28(32)35/h3,5-6,8,10,12,14,16,33H,1-2,4,7,9,11,13,15H2,(H,30,34).

What are the key properties of 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 498.61 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)-3-[6-oxo-5-(pyrimidin-4-ylmethyl)-1H-pyridin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).