dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C23H25NO8S — CID 19173983

About dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 19173983) has the molecular formula C23H25NO8S and a molecular weight of 475.52 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• PubChem CID: 19173983
• Molecular Formula: C23H25NO8S
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.13
• IUPAC Name: dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1C(C(=O)OC)CC2
• InChI: InChI=1S/C23H25NO8S/c1-28-14-10-12(11-15(29-2)20(14)30-3)6-9-17(25)24-21-19(23(27)32-5)18-13(22(26)31-4)7-8-16(18)33-21/h6,9-11,13H,7-8H2,1-5H3,(H,24,25)/b9-6+
• InChIKey: SFDPWEKXRZBGJT-RMKNXTFCSA-N
• XLogP: 3.42
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 19173983) is dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)sc2c1C(C(=O)OC)CC2.

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

The InChIKey is SFDPWEKXRZBGJT-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25NO8S/c1-28-14-10-12(11-15(29-2)20(14)30-3)6-9-17(25)24-21-19(23(27)32-5)18-13(22(26)31-4)7-8-16(18)33-21/h6,9-11,13H,7-8H2,1-5H3,(H,24,25)/b9-6+.

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

dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 19173983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).