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

C23H22N4O4S2 — CID 136879651

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

1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 136879651) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136879651
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S
• InChI: InChI=1S/C23H22N4O4S2/c1-2-3-11-26-22(29)20(21(28)25-23(26)32)17-13-19(14-7-6-8-15(12-14)27(30)31)33-18-10-5-4-9-16(18)24-17/h4-10,12,19,29H,2-3,11,13H2,1H3,(H,25,28,32)/t19-/m0/s1
• InChIKey: IQLQFCNVKOGRDQ-IBGZPJMESA-N
• XLogP: 5.68
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (CID 136879651) is 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S.

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

The InChIKey is IQLQFCNVKOGRDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-2-3-11-26-22(29)20(21(28)25-23(26)32)17-13-19(14-7-6-8-15(12-14)27(30)31)33-18-10-5-4-9-16(18)24-17/h4-10,12,19,29H,2-3,11,13H2,1H3,(H,25,28,32)/t19-/m0/s1.

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

1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 482.59 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).