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

C23H37N3O4S — CID 46016363

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

2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46016363) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46016363
• Molecular Formula: C23H37N3O4S
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.25
• IUPAC Name: 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)CC(O)COC(C)(C)C
• InChI: InChI=1S/C23H37N3O4S/c1-15-7-8-17-18(11-15)31-22-20(17)21(28)24-19(25-22)13-26(9-6-10-29-5)12-16(27)14-30-23(2,3)4/h15-16,27H,6-14H2,1-5H3,(H,24,25,28)
• InChIKey: RIMSVZFXYVEMSW-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46016363) is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-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-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3)CC(O)COC(C)(C)C.

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

The InChIKey is RIMSVZFXYVEMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-15-7-8-17-18(11-15)31-22-20(17)21(28)24-19(25-22)13-26(9-6-10-29-5)12-16(27)14-30-23(2,3)4/h15-16,27H,6-14H2,1-5H3,(H,24,25,28).

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

2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.63 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46016363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).