methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

C23H28N2O6S — CID 6075125

About methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 6075125) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 6075125
• Molecular Formula: C23H28N2O6S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.17
• IUPAC Name: methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C
• InChI: InChI=1S/C23H28N2O6S/c1-7-25(8-2)22(27)20-14(3)19(23(28)31-6)21(32-20)24-18(26)12-10-15-9-11-16(29-4)17(13-15)30-5/h9-13H,7-8H2,1-6H3,(H,24,26)/b12-10+
• InChIKey: YWGMCWXYJGGLDJ-ZRDIBKRKSA-N
• XLogP: 3.99
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	3.99
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 methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 6075125) is methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C(=O)OC)c1C.

What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is YWGMCWXYJGGLDJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-7-25(8-2)22(27)20-14(3)19(23(28)31-6)21(32-20)24-18(26)12-10-15-9-11-16(29-4)17(13-15)30-5/h9-13H,7-8H2,1-6H3,(H,24,26)/b12-10+.

What are the key properties of methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 6075125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).