2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate

C23H27NO5S — CID 6182085

About 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 6182085) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 6182085
• Molecular Formula: C23H27NO5S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C23H27NO5S/c1-7-28-21(26)18-15(3)19(22(27)29-23(4,5)6)30-20(18)24-17(25)13-12-16-10-8-14(2)9-11-16/h8-13H,7H2,1-6H3,(H,24,25)/b13-12+
• InChIKey: QPUXWDJPKAMYDZ-OUKQBFOZSA-N
• XLogP: 5.15
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.15
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 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate (CID 6182085) is 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C(=O)OC(C)(C)C)c1C.

What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is QPUXWDJPKAMYDZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-7-28-21(26)18-15(3)19(22(27)29-23(4,5)6)30-20(18)24-17(25)13-12-16-10-8-14(2)9-11-16/h8-13H,7H2,1-6H3,(H,24,25)/b13-12+.

What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate?

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 429.54 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 6182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).