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

C23H27N3O6S — CID 135461345

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

methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 135461345) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 135461345
• Molecular Formula: C23H27N3O6S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.16
• IUPAC Name: methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOc1ccc(/N=N/C(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)=C(\C)O)cc1OCC
• InChI: InChI=1S/C23H27N3O6S/c1-5-31-16-11-10-14(12-17(16)32-6-2)25-26-20(13(3)27)21(28)24-22-19(23(29)30-4)15-8-7-9-18(15)33-22/h10-12,27H,5-9H2,1-4H3,(H,24,28)/b20-13+,26-25+
• InChIKey: JQQHJMVJRDPHAA-VCKHZNEVSA-N
• XLogP: 5.33
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 135461345) is methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOc1ccc(/N=N/C(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)=C(\C)O)cc1OCC.

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

The InChIKey is JQQHJMVJRDPHAA-VCKHZNEVSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-5-31-16-11-10-14(12-17(16)32-6-2)25-26-20(13(3)27)21(28)24-22-19(23(29)30-4)15-8-7-9-18(15)33-22/h10-12,27H,5-9H2,1-4H3,(H,24,28)/b20-13+,26-25+.

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

methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 135461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).