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

C25H27N3O3S2 — CID 135896787

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

1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896787) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 135896787
• Molecular Formula: C25H27N3O3S2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.15
• IUPAC Name: 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• SMILES: CCCCn1c(O)c(C2=Nc3ccccc3SC(c3ccccc3OCC)C2)c(=O)[nH]c1=S
• InChI: InChI=1S/C25H27N3O3S2/c1-3-5-14-28-24(30)22(23(29)27-25(28)32)18-15-21(16-10-6-8-12-19(16)31-4-2)33-20-13-9-7-11-17(20)26-18/h6-13,21,30H,3-5,14-15H2,1-2H3,(H,27,29,32)
• InChIKey: DLANTBIMMVLIHU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 79.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135896787) is 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=Nc3ccccc3SC(c3ccccc3OCC)C2)c(=O)[nH]c1=S.

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

The InChIKey is DLANTBIMMVLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-3-5-14-28-24(30)22(23(29)27-25(28)32)18-15-21(16-10-6-8-12-19(16)31-4-2)33-20-13-9-7-11-17(20)26-18/h6-13,21,30H,3-5,14-15H2,1-2H3,(H,27,29,32).

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

1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 481.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).