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

C28H29NO5S — CID 4171040

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

ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4171040) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 4171040
• Molecular Formula: C28H29NO5S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.18
• IUPAC Name: ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCc3ccccc3C)c(OC)c2)sc2c1CCC2
• InChI: InChI=1S/C28H29NO5S/c1-4-33-28(31)26-21-10-7-11-24(21)35-27(26)29-25(30)15-13-19-12-14-22(23(16-19)32-3)34-17-20-9-6-5-8-18(20)2/h5-6,8-9,12-16H,4,7,10-11,17H2,1-3H3,(H,29,30)
• InChIKey: IRGAPSKURFJQJA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4171040) is ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCc3ccccc3C)c(OC)c2)sc2c1CCC2.

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

The InChIKey is IRGAPSKURFJQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-4-33-28(31)26-21-10-7-11-24(21)35-27(26)29-25(30)15-13-19-12-14-22(23(16-19)32-3)34-17-20-9-6-5-8-18(20)2/h5-6,8-9,12-16H,4,7,10-11,17H2,1-3H3,(H,29,30).

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

ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4171040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).