2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

C23H26N4O2S2 — CID 30492882

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 30492882) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
• PubChem CID: 30492882
• Molecular Formula: C23H26N4O2S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1N1CCCC1
• InChI: InChI=1S/C23H26N4O2S2/c28-20(24-16-8-2-3-9-17(16)27-11-5-6-12-27)14-30-13-19-25-22(29)21-15-7-1-4-10-18(15)31-23(21)26-19/h2-3,8-9H,1,4-7,10-14H2,(H,24,28)(H,25,26,29)
• InChIKey: JQBSVJVERTVWNG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide (CID 30492882) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide.

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

The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1N1CCCC1.

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

The InChIKey is JQBSVJVERTVWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c28-20(24-16-8-2-3-9-17(16)27-11-5-6-12-27)14-30-13-19-25-22(29)21-15-7-1-4-10-18(15)31-23(21)26-19/h2-3,8-9H,1,4-7,10-14H2,(H,24,28)(H,25,26,29).

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

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 454.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 30492882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).