methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H21NO4S — CID 5450749

About methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5450749) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5450749
• Molecular Formula: C20H21NO4S
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.12
• IUPAC Name: methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1
• InChI: InChI=1S/C20H21NO4S/c1-3-25-14-10-7-13(8-11-14)9-12-17(22)21-19-18(20(23)24-2)15-5-4-6-16(15)26-19/h7-12H,3-6H2,1-2H3,(H,21,22)/b12-9+
• InChIKey: RNFMHSFMNYVPQS-FMIVXFBMSA-N
• XLogP: 4.07
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	4.07
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 methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5450749) is methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1.

What is the InChIKey of methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is RNFMHSFMNYVPQS-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-14-10-7-13(8-11-14)9-12-17(22)21-19-18(20(23)24-2)15-5-4-6-16(15)26-19/h7-12H,3-6H2,1-2H3,(H,21,22)/b12-9+.

What are the key properties of methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5450749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).