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

C22H26N2O6S — CID 6003870

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

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 6003870) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• PubChem CID: 6003870
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C(=O)N(C)C)c1C
• InChI: InChI=1S/C22H26N2O6S/c1-7-30-22(27)18-13(2)19(21(26)24(3)4)31-20(18)23-17(25)11-9-14-8-10-15(28-5)16(12-14)29-6/h8-12H,7H2,1-6H3,(H,23,25)/b11-9+
• InChIKey: OXDHRBCNUOYSFM-PKNBQFBNSA-N
• XLogP: 3.60
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.60
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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 6003870) is ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc(C(=O)N(C)C)c1C.

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

The InChIKey is OXDHRBCNUOYSFM-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-7-30-22(27)18-13(2)19(21(26)24(3)4)31-20(18)23-17(25)11-9-14-8-10-15(28-5)16(12-14)29-6/h8-12H,7H2,1-6H3,(H,23,25)/b11-9+.

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

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.60, 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-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 6003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).