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

C22H25N3O3S2 — CID 55331178

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

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide (PubChem CID 55331178) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 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-propoxyphenyl)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-propoxyphenyl)acetamide
• PubChem CID: 55331178
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide
• SMILES: CCCOc1ccccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C22H25N3O3S2/c1-2-11-28-16-9-5-4-8-15(16)23-19(26)13-29-12-18-24-21(27)20-14-7-3-6-10-17(14)30-22(20)25-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: ICMBAICBURQFDZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.52
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-propoxyphenyl)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-propoxyphenyl)acetamide (CID 55331178) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)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-propoxyphenyl)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-propoxyphenyl)acetamide is CCCOc1ccccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

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-propoxyphenyl)acetamide?

The InChIKey is ICMBAICBURQFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-2-11-28-16-9-5-4-8-15(16)23-19(26)13-29-12-18-24-21(27)20-14-7-3-6-10-17(14)30-22(20)25-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,23,26)(H,24,25,27).

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-propoxyphenyl)acetamide?

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.52, 8 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-propoxyphenyl)acetamide is sourced from PubChem (CID 55331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).