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

C33H31N3O4S2 — CID 3487178

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

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 3487178) has the molecular formula C33H31N3O4S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
• PubChem CID: 3487178
• Molecular Formula: C33H31N3O4S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C33H31N3O4S2/c1-2-39-25-18-14-24(15-19-25)36-32(38)30-27-10-6-7-11-28(27)42-31(30)35-33(36)41-21-29(37)34-23-12-16-26(17-13-23)40-20-22-8-4-3-5-9-22/h3-5,8-9,12-19H,2,6-7,10-11,20-21H2,1H3,(H,34,37)
• InChIKey: RQRWUDUYQJHBIW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide (CID 3487178) is 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is RQRWUDUYQJHBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4S2/c1-2-39-25-18-14-24(15-19-25)36-32(38)30-27-10-6-7-11-28(27)42-31(30)35-33(36)41-21-29(37)34-23-12-16-26(17-13-23)40-20-22-8-4-3-5-9-22/h3-5,8-9,12-19H,2,6-7,10-11,20-21H2,1H3,(H,34,37).

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

2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 597.76 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 3487178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).