ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H27NO3S — CID 3562803

About ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3562803) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3562803
• Molecular Formula: C23H27NO3S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.17
• IUPAC Name: ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)sc2c1CCC2
• InChI: InChI=1S/C23H27NO3S/c1-5-27-22(26)20-17-7-6-8-18(17)28-21(20)24-19(25)14-11-15-9-12-16(13-10-15)23(2,3)4/h9-14H,5-8H2,1-4H3,(H,24,25)
• InChIKey: JWJQNTNIQLATNQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3562803) is ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is JWJQNTNIQLATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-5-27-22(26)20-17-7-6-8-18(17)28-21(20)24-19(25)14-11-15-9-12-16(13-10-15)23(2,3)4/h9-14H,5-8H2,1-4H3,(H,24,25).

What are the key properties of ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3562803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).