2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C23H26N4O4S2 — CID 3897500

About 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3897500) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 3897500
• Molecular Formula: C23H26N4O4S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: CC(C)CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C23H26N4O4S2/c1-14(2)11-12-26-22(29)20-15-7-3-6-10-18(15)33-21(20)25-23(26)32-13-19(28)24-16-8-4-5-9-17(16)27(30)31/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,24,28)
• InChIKey: QPAZPABPDGSBRV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3897500) is 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is CC(C)CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is QPAZPABPDGSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-14(2)11-12-26-22(29)20-15-7-3-6-10-18(15)33-21(20)25-23(26)32-13-19(28)24-16-8-4-5-9-17(16)27(30)31/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,24,28).

What are the key properties of 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3897500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).