propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H23NO3S2 — CID 3660007

About propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3660007) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3660007
• Molecular Formula: C20H23NO3S2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.11
• IUPAC Name: propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)C=Cc2cccs2)sc2c1CCCCC2
• InChI: InChI=1S/C20H23NO3S2/c1-2-12-24-20(23)18-15-8-4-3-5-9-16(15)26-19(18)21-17(22)11-10-14-7-6-13-25-14/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,22)
• InChIKey: QGRMHEHSOSNWSS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3660007) is propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C=Cc2cccs2)sc2c1CCCCC2.

What is the InChIKey of propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is QGRMHEHSOSNWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-2-12-24-20(23)18-15-8-4-3-5-9-16(15)26-19(18)21-17(22)11-10-14-7-6-13-25-14/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,22).

What are the key properties of propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3660007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).