N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C27H23N3O2S2 — CID 112762272

About N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 112762272) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 112762272
• Molecular Formula: C27H23N3O2S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.12
• IUPAC Name: N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: CC(NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H23N3O2S2/c1-17(20-12-11-18-7-5-6-10-21(18)13-20)28-24(31)16-33-15-23-29-26(32)25-22(14-34-27(25)30-23)19-8-3-2-4-9-19/h2-14,17H,15-16H2,1H3,(H,28,31)(H,29,30,32)
• InChIKey: LFMZALSVGWKFRI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 112762272) is N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CC(NC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccc2ccccc2c1.

What is the InChIKey of N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is LFMZALSVGWKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c1-17(20-12-11-18-7-5-6-10-21(18)13-20)28-24(31)16-33-15-23-29-26(32)25-22(14-34-27(25)30-23)19-8-3-2-4-9-19/h2-14,17H,15-16H2,1H3,(H,28,31)(H,29,30,32).

What are the key properties of N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 112762272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).