2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide

C18H14Cl3N3OS2 — CID 3137185

About 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 3137185) has the molecular formula C18H14Cl3N3OS2 and a molecular weight of 458.82 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 3137185
• Molecular Formula: C18H14Cl3N3OS2
• Molecular Weight: 458.82 g/mol
• Exact Mass: 456.96
• IUPAC Name: 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C18H14Cl3N3OS2/c19-10-5-12(21)13(6-11(10)20)24-15(25)7-26-17-16-9-3-1-2-4-14(9)27-18(16)23-8-22-17/h5-6,8H,1-4,7H2,(H,24,25)
• InChIKey: PFKKVGYTJDISDU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.82
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide (CID 3137185) is 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide.

What is the SMILES notation for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?

The canonical SMILES for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide is O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?

The InChIKey is PFKKVGYTJDISDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3OS2/c19-10-5-12(21)13(6-11(10)20)24-15(25)7-26-17-16-9-3-1-2-4-14(9)27-18(16)23-8-22-17/h5-6,8H,1-4,7H2,(H,24,25).

What are the key properties of 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide?

2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 458.82 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 3137185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).