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

C23H22ClN3O2S2 — CID 136879816

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

1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879816) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879816
• Molecular Formula: C23H22ClN3O2S2
• Molecular Weight: 472.04 g/mol
• Exact Mass: 471.08
• IUPAC Name: 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• SMILES: CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S
• InChI: InChI=1S/C23H22ClN3O2S2/c1-2-3-12-27-22(29)20(21(28)26-23(27)30)17-13-19(14-8-10-15(24)11-9-14)31-18-7-5-4-6-16(18)25-17/h4-11,19,29H,2-3,12-13H2,1H3,(H,26,28,30)/t19-/m1/s1
• InChIKey: RYYJZSKHMZIZII-LJQANCHMSA-N
• XLogP: 6.42
• TPSA: 70.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.04
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 136879816) is 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S.

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

The InChIKey is RYYJZSKHMZIZII-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c1-2-3-12-27-22(29)20(21(28)26-23(27)30)17-13-19(14-8-10-15(24)11-9-14)31-18-7-5-4-6-16(18)25-17/h4-11,19,29H,2-3,12-13H2,1H3,(H,26,28,30)/t19-/m1/s1.

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

1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 472.04 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).