4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H31NO6S — CID 19182091

About 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19182091) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19182091
• Molecular Formula: C25H31NO6S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.19
• IUPAC Name: 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCCOc1ccc(/C=C/C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OCC)cc1
• InChI: InChI=1S/C25H31NO6S/c1-6-8-15-31-19-12-9-18(10-13-19)11-14-20(27)26-23-21(24(28)30-7-2)17(5)22(33-23)25(29)32-16(3)4/h9-14,16H,6-8,15H2,1-5H3,(H,26,27)/b14-11+
• InChIKey: MEYGSGAQQOJFFA-SDNWHVSQSA-N
• XLogP: 5.63
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19182091) is 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCCOc1ccc(/C=C/C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OCC)cc1.

What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is MEYGSGAQQOJFFA-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-6-8-15-31-19-12-9-18(10-13-19)11-14-20(27)26-23-21(24(28)30-7-2)17(5)22(33-23)25(29)32-16(3)4/h9-14,16H,6-8,15H2,1-5H3,(H,26,27)/b14-11+.

What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 473.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19182091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).