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

C23H26N4O4S3 — CID 3939847

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

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 3939847) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
• PubChem CID: 3939847
• Molecular Formula: C23H26N4O4S3
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
• SMILES: NS(=O)(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1
• InChI: InChI=1S/C23H26N4O4S3/c24-34(30,31)16-9-5-6-14(12-16)25-19(28)13-32-23-26-21-20(17-10-3-4-11-18(17)33-21)22(29)27(23)15-7-1-2-8-15/h5-6,9,12,15H,1-4,7-8,10-11,13H2,(H,25,28)(H2,24,30,31)
• InChIKey: UMKMXQUKAAZGON-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 3939847) is 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is NS(=O)(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1.

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

The InChIKey is UMKMXQUKAAZGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c24-34(30,31)16-9-5-6-14(12-16)25-19(28)13-32-23-26-21-20(17-10-3-4-11-18(17)33-21)22(29)27(23)15-7-1-2-8-15/h5-6,9,12,15H,1-4,7-8,10-11,13H2,(H,25,28)(H2,24,30,31).

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

2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 518.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 3939847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).