N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C36H29N3O6S — CID 19058997

About N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19058997) has the molecular formula C36H29N3O6S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19058997
• Molecular Formula: C36H29N3O6S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.18
• IUPAC Name: N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)cc3)o2)cc1
• InChI: InChI=1S/C36H29N3O6S/c1-23-7-9-24(10-8-23)31-18-14-28(45-31)20-30(39-35(41)25-5-3-2-4-6-25)36(42)38-26-11-15-29(16-12-26)46-21-34(40)37-27-13-17-32-33(19-27)44-22-43-32/h2-20H,21-22H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b30-20-
• InChIKey: NRPPXENXVSSYTA-COEJQBHMSA-N
• XLogP: 7.12
• TPSA: 118.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 19058997) is N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)cc3)o2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NRPPXENXVSSYTA-COEJQBHMSA-N. The full InChI is InChI=1S/C36H29N3O6S/c1-23-7-9-24(10-8-23)31-18-14-28(45-31)20-30(39-35(41)25-5-3-2-4-6-25)36(42)38-26-11-15-29(16-12-26)46-21-34(40)37-27-13-17-32-33(19-27)44-22-43-32/h2-20H,21-22H2,1H3,(H,37,40)(H,38,42)(H,39,41)/b30-20-.

What are the key properties of N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 631.71 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).