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

C27H27N3O2S2 — CID 2876715

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

N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2876715) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 2876715
• Molecular Formula: C27H27N3O2S2
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCC1CCc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C27H27N3O2S2/c1-2-18-13-14-21-22(15-18)34-25-24(21)26(32)30(20-11-7-4-8-12-20)27(29-25)33-17-23(31)28-16-19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H,28,31)
• InChIKey: DJERIVXPMAVMST-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2876715) is N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCC1CCc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1.

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

The InChIKey is DJERIVXPMAVMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-2-18-13-14-21-22(15-18)34-25-24(21)26(32)30(20-11-7-4-8-12-20)27(29-25)33-17-23(31)28-16-19-9-5-3-6-10-19/h3-12,18H,2,13-17H2,1H3,(H,28,31).

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

N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 489.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(7-ethyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2876715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).