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

C43H35N3O7S — CID 99665077

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

N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99665077) has the molecular formula C43H35N3O7S and a molecular weight of 737.83 g/mol. Its IUPAC name is N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99665077
• Molecular Formula: C43H35N3O7S
• Molecular Weight: 737.83 g/mol
• Exact Mass: 737.22
• IUPAC Name: N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]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(S[C@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3)cc2)o1
• InChI: InChI=1S/C43H35N3O7S/c1-50-36-15-9-8-14-34(36)37-23-19-32(53-37)27-35(46-41(47)29-12-6-3-7-13-29)42(48)44-30-16-20-33(21-17-30)54-40(28-10-4-2-5-11-28)43(49)45-31-18-22-38-39(26-31)52-25-24-51-38/h2-23,26-27,40H,24-25H2,1H3,(H,44,48)(H,45,49)(H,46,47)/b35-27+/t40-/m0/s1
• InChIKey: WAAJLYBTSLVDJY-SCEXBPHPSA-N
• XLogP: 8.61
• TPSA: 128.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.83
LogP ≤ 5	8.61
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-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 99665077) is N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]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-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]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(S[C@H](C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3)cc2)o1.

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

The InChIKey is WAAJLYBTSLVDJY-SCEXBPHPSA-N. The full InChI is InChI=1S/C43H35N3O7S/c1-50-36-15-9-8-14-34(36)37-23-19-32(53-37)27-35(46-41(47)29-12-6-3-7-13-29)42(48)44-30-16-20-33(21-17-30)54-40(28-10-4-2-5-11-28)43(49)45-31-18-22-38-39(26-31)52-25-24-51-38/h2-23,26-27,40H,24-25H2,1H3,(H,44,48)(H,45,49)(H,46,47)/b35-27+/t40-/m0/s1.

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

N-[(E)-3-[4-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 737.83 g/mol, XLogP of 8.61, 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-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99665077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).