5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C23H23N3O4S2 — CID 136879682

About 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879682) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879682
• Molecular Formula: C23H23N3O4S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.11
• IUPAC Name: 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC
• InChI: InChI=1S/C23H23N3O4S2/c1-25-21(27)20(22(28)26(2)23(25)31)15-12-19(32-18-8-6-5-7-14(18)24-15)13-9-10-16(29-3)17(11-13)30-4/h5-11,19,27H,12H2,1-4H3/t19-/m1/s1
• InChIKey: HLLPKGSXVQFOJF-LJQANCHMSA-N
• XLogP: 4.53
• TPSA: 77.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 136879682) is 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC.

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

The InChIKey is HLLPKGSXVQFOJF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-25-21(27)20(22(28)26(2)23(25)31)15-12-19(32-18-8-6-5-7-14(18)24-15)13-9-10-16(29-3)17(11-13)30-4/h5-11,19,27H,12H2,1-4H3/t19-/m1/s1.

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

5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 469.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).