2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H31N3O3S — CID 46015871

About 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46015871) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46015871
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(O)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O3S/c1-30-13-7-12-27(15-18(28)14-17-8-3-2-4-9-17)16-21-25-23(29)22-19-10-5-6-11-20(19)31-24(22)26-21/h2-4,8-9,18,28H,5-7,10-16H2,1H3,(H,25,26,29)
• InChIKey: UWVGCHXLWNSLRC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46015871) is 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(O)Cc1ccccc1.

What is the InChIKey of 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is UWVGCHXLWNSLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-30-13-7-12-27(15-18(28)14-17-8-3-2-4-9-17)16-21-25-23(29)22-19-10-5-6-11-20(19)31-24(22)26-21/h2-4,8-9,18,28H,5-7,10-16H2,1H3,(H,25,26,29).

What are the key properties of 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46015871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).