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

C20H16N4O4S2 — CID 135896769

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

6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896769) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 135896769
• Molecular Formula: C20H16N4O4S2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.06
• IUPAC Name: 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: Cn1c(O)c(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S
• InChI: InChI=1S/C20H16N4O4S2/c1-23-19(26)17(18(25)22-20(23)29)14-10-16(11-6-8-12(9-7-11)24(27)28)30-15-5-3-2-4-13(15)21-14/h2-9,16,26H,10H2,1H3,(H,22,25,29)
• InChIKey: HSFDHHJSIGRETM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	4.41
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 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one (CID 135896769) is 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S.

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

The InChIKey is HSFDHHJSIGRETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-23-19(26)17(18(25)22-20(23)29)14-10-16(11-6-8-12(9-7-11)24(27)28)30-15-5-3-2-4-13(15)21-14/h2-9,16,26H,10H2,1H3,(H,22,25,29).

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

6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 440.51 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).