N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C38H33N3O7S — CID 23101765

About N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 23101765) has the molecular formula C38H33N3O7S and a molecular weight of 675.76 g/mol. Its IUPAC name is N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 23101765
• Molecular Formula: C38H33N3O7S
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.20
• IUPAC Name: N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SCCC(=O)Nc3ccc4c(c3)OCCO4)cc2)o1
• InChI: InChI=1S/C38H33N3O7S/c1-45-32-10-6-5-9-30(32)33-18-14-28(48-33)24-31(41-37(43)25-7-3-2-4-8-25)38(44)40-26-11-15-29(16-12-26)49-22-19-36(42)39-27-13-17-34-35(23-27)47-21-20-46-34/h2-18,23-24H,19-22H2,1H3,(H,39,42)(H,40,44)(H,41,43)/b31-24+
• InChIKey: SHJMSOSADNEEAW-QFMPWRQOSA-N
• XLogP: 7.26
• TPSA: 128.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 23101765) is N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(SCCC(=O)Nc3ccc4c(c3)OCCO4)cc2)o1.

What is the InChIKey of N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SHJMSOSADNEEAW-QFMPWRQOSA-N. The full InChI is InChI=1S/C38H33N3O7S/c1-45-32-10-6-5-9-30(32)33-18-14-28(48-33)24-31(41-37(43)25-7-3-2-4-8-25)38(44)40-26-11-15-29(16-12-26)49-22-19-36(42)39-27-13-17-34-35(23-27)47-21-20-46-34/h2-18,23-24H,19-22H2,1H3,(H,39,42)(H,40,44)(H,41,43)/b31-24+.

What are the key properties of N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 675.76 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).