6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one

C21H19N3O4S2 — CID 136879685

About 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879685) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879685
• Molecular Formula: C21H19N3O4S2
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.08
• IUPAC Name: 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)[nH]c3=O)=Nc3ccccc3S2)cc1O
• InChI: InChI=1S/C21H19N3O4S2/c1-24-20(27)18(19(26)23-21(24)29)13-10-17(11-7-8-15(28-2)14(25)9-11)30-16-6-4-3-5-12(16)22-13/h3-9,17,25,27H,10H2,1-2H3,(H,23,26,29)/t17-/m0/s1
• InChIKey: PLRWHYJDMUZAJV-KRWDZBQOSA-N
• XLogP: 4.22
• TPSA: 99.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 136879685) is 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)[nH]c3=O)=Nc3ccccc3S2)cc1O.

What is the InChIKey of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is PLRWHYJDMUZAJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-24-20(27)18(19(26)23-21(24)29)13-10-17(11-7-8-15(28-2)14(25)9-11)30-16-6-4-3-5-12(16)22-13/h3-9,17,25,27H,10H2,1-2H3,(H,23,26,29)/t17-/m0/s1.

What are the key properties of 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 441.53 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).