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

C27H22N2O2S — CID 100565780

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

N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100565780) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 100565780
• Molecular Formula: C27H22N2O2S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.14
• IUPAC Name: N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)c1
• InChI: InChI=1S/C27H22N2O2S/c1-17-5-2-7-20(15-17)26(30)29-24(16-21-8-4-14-32-21)27(31)28-23-13-12-19-11-10-18-6-3-9-22(23)25(18)19/h2-9,12-16H,10-11H2,1H3,(H,28,31)(H,29,30)/b24-16-
• InChIKey: ZBEVXNYEMPVKLH-JLPGSUDCSA-N
• XLogP: 5.72
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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]-3-methylbenzamide?

The IUPAC name of N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (CID 100565780) is N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c4c(cccc24)CC3)c1.

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

The InChIKey is ZBEVXNYEMPVKLH-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-17-5-2-7-20(15-17)26(30)29-24(16-21-8-4-14-32-21)27(31)28-23-13-12-19-11-10-18-6-3-9-22(23)25(18)19/h2-9,12-16H,10-11H2,1H3,(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]-3-methylbenzamide?

N-[(Z)-3-(1,2-dihydroacenaphthylen-5-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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]-3-methylbenzamide is sourced from PubChem (CID 100565780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).