N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

C27H22N2O3S — CID 100565807

About N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100565807) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 100565807
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)cc1
• InChI: InChI=1S/C27H22N2O3S/c1-32-20-12-9-19(10-13-20)26(30)29-24(16-21-5-3-15-33-21)27(31)28-23-14-11-18-8-7-17-4-2-6-22(23)25(17)18/h2-6,9-16H,7-8H2,1H3,(H,28,31)(H,29,30)/b24-16-
• InChIKey: GTPJJOFNMCKQQY-JLPGSUDCSA-N
• XLogP: 5.42
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (CID 100565807) is N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)cc1.

What is the InChIKey of N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is GTPJJOFNMCKQQY-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-32-20-12-9-19(10-13-20)26(30)29-24(16-21-5-3-15-33-21)27(31)28-23-14-11-18-8-7-17-4-2-6-22(23)25(17)18/h2-6,9-16H,7-8H2,1H3,(H,28,31)(H,29,30)/b24-16-.

What are the key properties of N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?

N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 454.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100565807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).