N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide

C23H24N2O3S — CID 18904552

About N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide

N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904552) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
• PubChem CID: 18904552
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C23H24N2O3S/c1-4-21(23(27)25-18-12-15(2)11-16(3)13-18)29-19-8-5-7-17(14-19)24-22(26)20-9-6-10-28-20/h5-14,21H,4H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: FGWBXENERBYODX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide (CID 18904552) is N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)Nc1cc(C)cc(C)c1.

What is the InChIKey of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?

The InChIKey is FGWBXENERBYODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-21(23(27)25-18-12-15(2)11-16(3)13-18)29-19-8-5-7-17(14-19)24-22(26)20-9-6-10-28-20/h5-14,21H,4H2,1-3H3,(H,24,26)(H,25,27).

What are the key properties of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide?

N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).