5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide

C26H22N2O6S — CID 19415309

About 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide

5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19415309) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19415309
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide
• SMILES: COc1cccc(OCc2ccc(C(=O)Nc3cc(Sc4ccc(C)cc4)cc([N+](=O)[O-])c3)o2)c1
• InChI: InChI=1S/C26H22N2O6S/c1-17-6-9-23(10-7-17)35-24-13-18(12-19(14-24)28(30)31)27-26(29)25-11-8-22(34-25)16-33-21-5-3-4-20(15-21)32-2/h3-15H,16H2,1-2H3,(H,27,29)
• InChIKey: QFUANMIDAVKOTB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide (CID 19415309) is 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide is COc1cccc(OCc2ccc(C(=O)Nc3cc(Sc4ccc(C)cc4)cc([N+](=O)[O-])c3)o2)c1.

What is the InChIKey of 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is QFUANMIDAVKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-17-6-9-23(10-7-17)35-24-13-18(12-19(14-24)28(30)31)27-26(29)25-11-8-22(34-25)16-33-21-5-3-4-20(15-21)32-2/h3-15H,16H2,1-2H3,(H,27,29).

What are the key properties of 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide?

5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxyphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19415309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).