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

C26H29N3O2S2 — CID 136879798

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

1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879798) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879798
• Molecular Formula: C26H29N3O2S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.17
• IUPAC Name: 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=S
• InChI: InChI=1S/C26H29N3O2S2/c1-4-5-14-29-25(31)23(24(30)28-26(29)32)20-15-22(18-12-10-17(11-13-18)16(2)3)33-21-9-7-6-8-19(21)27-20/h6-13,16,22,31H,4-5,14-15H2,1-3H3,(H,28,30,32)/t22-/m1/s1
• InChIKey: VDQPMCHFJOMRCM-JOCHJYFZSA-N
• XLogP: 6.89
• TPSA: 70.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	6.89
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-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (CID 136879798) is 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

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

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

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

The InChIKey is VDQPMCHFJOMRCM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-4-5-14-29-25(31)23(24(30)28-26(29)32)20-15-22(18-12-10-17(11-13-18)16(2)3)33-21-9-7-6-8-19(21)27-20/h6-13,16,22,31H,4-5,14-15H2,1-3H3,(H,28,30,32)/t22-/m1/s1.

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

1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 479.67 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).