N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C39H31N3O4S — CID 23101661

About N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 23101661) has the molecular formula C39H31N3O4S and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 23101661
• Molecular Formula: C39H31N3O4S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.20
• IUPAC Name: N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C39H31N3O4S/c1-26(37(43)41-34-18-10-16-27-11-8-9-17-33(27)34)47-32-22-19-30(20-23-32)40-39(45)35(42-38(44)29-14-6-3-7-15-29)25-31-21-24-36(46-31)28-12-4-2-5-13-28/h2-26H,1H3,(H,40,45)(H,41,43)(H,42,44)/b35-25+
• InChIKey: FTAJLJHCYKUZDD-KVQDIILNSA-N
• XLogP: 8.63
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 23101661) is N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is FTAJLJHCYKUZDD-KVQDIILNSA-N. The full InChI is InChI=1S/C39H31N3O4S/c1-26(37(43)41-34-18-10-16-27-11-8-9-17-33(27)34)47-32-22-19-30(20-23-32)40-39(45)35(42-38(44)29-14-6-3-7-15-29)25-31-21-24-36(46-31)28-12-4-2-5-13-28/h2-26H,1H3,(H,40,45)(H,41,43)(H,42,44)/b35-25+.

What are the key properties of N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 637.76 g/mol, XLogP of 8.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).