N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C40H33N3O5S — CID 74017599

About N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 74017599) has the molecular formula C40H33N3O5S and a molecular weight of 667.79 g/mol. Its IUPAC name is N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 74017599
• Molecular Formula: C40H33N3O5S
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.21
• IUPAC Name: N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4ccccc34)cc2)o1
• InChI: InChI=1S/C40H33N3O5S/c1-26(38(44)42-34-17-10-14-27-11-6-7-15-32(27)34)49-31-22-19-29(20-23-31)41-40(46)35(43-39(45)28-12-4-3-5-13-28)25-30-21-24-37(48-30)33-16-8-9-18-36(33)47-2/h3-26H,1-2H3,(H,41,46)(H,42,44)(H,43,45)
• InChIKey: BRRSCVYZNHRIOI-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 74017599) is N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc4ccccc34)cc2)o1.

What is the InChIKey of N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BRRSCVYZNHRIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3O5S/c1-26(38(44)42-34-17-10-14-27-11-6-7-15-32(27)34)49-31-22-19-29(20-23-31)41-40(46)35(43-39(45)28-12-4-3-5-13-28)25-30-21-24-37(48-30)33-16-8-9-18-36(33)47-2/h3-26H,1-2H3,(H,41,46)(H,42,44)(H,43,45).

What are the key properties of N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 667.79 g/mol, XLogP of 8.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(2-methoxyphenyl)furan-2-yl]-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).