ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H30N2O6S2 — CID 1364440

About ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1364440) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 1364440
• Molecular Formula: C24H30N2O6S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.15
• IUPAC Name: ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C
• InChI: InChI=1S/C24H30N2O6S2/c1-5-32-24(28)22-16(2)17(3)33-23(22)25-21(27)12-10-18-9-11-19(31-4)20(15-18)34(29,30)26-13-7-6-8-14-26/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,27)/b12-10+
• InChIKey: IJWQYOLXKLZHMR-ZRDIBKRKSA-N
• XLogP: 4.38
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1364440) is ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C.

What is the InChIKey of ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is IJWQYOLXKLZHMR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-5-32-24(28)22-16(2)17(3)33-23(22)25-21(27)12-10-18-9-11-19(31-4)20(15-18)34(29,30)26-13-7-6-8-14-26/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,27)/b12-10+.

What are the key properties of ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1364440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).