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

C25H33N3O4S — CID 99730244

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

(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 99730244) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 99730244
• Molecular Formula: C25H33N3O4S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.22
• IUPAC Name: (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(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)CC[C@H](C)C3)C[C@@H](O)COc1ccccc1
• InChI: InChI=1S/C25H33N3O4S/c1-17-9-10-20-21(13-17)33-25-23(20)24(30)26-22(27-25)15-28(11-6-12-31-2)14-18(29)16-32-19-7-4-3-5-8-19/h3-5,7-8,17-18,29H,6,9-16H2,1-2H3,(H,26,27,30)/t17-,18+/m0/s1
• InChIKey: UFCVRJPUUZBLFW-ZWKOTPCHSA-N
• XLogP: 3.39
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	3.39
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 (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 99730244) is (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(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 (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(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)CC[C@H](C)C3)C[C@@H](O)COc1ccccc1.

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

The InChIKey is UFCVRJPUUZBLFW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-17-9-10-20-21(13-17)33-25-23(20)24(30)26-22(27-25)15-28(11-6-12-31-2)14-18(29)16-32-19-7-4-3-5-8-19/h3-5,7-8,17-18,29H,6,9-16H2,1-2H3,(H,26,27,30)/t17-,18+/m0/s1.

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

(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(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 471.62 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(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 99730244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).