2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide

C18H13F3N4O5S — CID 1152620

About 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide (PubChem CID 1152620) has the molecular formula C18H13F3N4O5S and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide
• PubChem CID: 1152620
• Molecular Formula: C18H13F3N4O5S
• Molecular Weight: 454.39 g/mol
• Exact Mass: 454.06
• IUPAC Name: 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide
• SMILES: COc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C18H13F3N4O5S/c1-29-12-6-10(5-11(7-12)25(27)28)22-16(26)9-31-17-23-13(14-3-2-4-30-14)8-15(24-17)18(19,20)21/h2-8H,9H2,1H3,(H,22,26)
• InChIKey: SAIJZMMTKXTFEB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.39
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide?

The IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide (CID 1152620) is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide is COc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide?

The InChIKey is SAIJZMMTKXTFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5S/c1-29-12-6-10(5-11(7-12)25(27)28)22-16(26)9-31-17-23-13(14-3-2-4-30-14)8-15(24-17)18(19,20)21/h2-8H,9H2,1H3,(H,22,26).

What are the key properties of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide?

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide has a molecular weight of 454.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 1152620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).