N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C36H29N3O6S — CID 74017520

About N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 74017520) has the molecular formula C36H29N3O6S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 74017520
• Molecular Formula: C36H29N3O6S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.18
• IUPAC Name: N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H29N3O6S/c40-34(37-21-24-11-17-32-33(19-24)44-23-43-32)22-46-29-15-12-27(13-16-29)38-36(42)30(39-35(41)26-9-5-2-6-10-26)20-28-14-18-31(45-28)25-7-3-1-4-8-25/h1-20H,21-23H2,(H,37,40)(H,38,42)(H,39,41)
• InChIKey: FZDOZQWKLNBBNL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 118.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	6.49
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-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 74017520) is N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)C(=Cc2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is FZDOZQWKLNBBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O6S/c40-34(37-21-24-11-17-32-33(19-24)44-23-43-32)22-46-29-15-12-27(13-16-29)38-36(42)30(39-35(41)26-9-5-2-6-10-26)20-28-14-18-31(45-28)25-7-3-1-4-8-25/h1-20H,21-23H2,(H,37,40)(H,38,42)(H,39,41).

What are the key properties of N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 631.71 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 74017520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).