ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate

C24H31NO5S — CID 3646878

About ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3646878) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3646878
• Molecular Formula: C24H31NO5S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.19
• IUPAC Name: ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCCC(C)C)c(OC)c2)sc(C)c1C
• InChI: InChI=1S/C24H31NO5S/c1-7-29-24(27)22-16(4)17(5)31-23(22)25-21(26)11-9-18-8-10-19(20(14-18)28-6)30-13-12-15(2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,25,26)
• InChIKey: DGGGOHFSLOZUOF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	5.63
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 ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 3646878) is ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCCC(C)C)c(OC)c2)sc(C)c1C.

What is the InChIKey of ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is DGGGOHFSLOZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-7-29-24(27)22-16(4)17(5)31-23(22)25-21(26)11-9-18-8-10-19(20(14-18)28-6)30-13-12-15(2)3/h8-11,14-15H,7,12-13H2,1-6H3,(H,25,26).

What are the key properties of ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).