ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate

C22H18BrNO6S — CID 3915508

About ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate

ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate (PubChem CID 3915508) has the molecular formula C22H18BrNO6S and a molecular weight of 504.36 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
• PubChem CID: 3915508
• Molecular Formula: C22H18BrNO6S
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.00
• IUPAC Name: ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COC(=O)C=Cc1ccco1
• InChI: InChI=1S/C22H18BrNO6S/c1-2-28-22(27)21-17(12-18(31-21)14-5-7-15(23)8-6-14)24-19(25)13-30-20(26)10-9-16-4-3-11-29-16/h3-12H,2,13H2,1H3,(H,24,25)
• InChIKey: NEUKSGCNWPHTSF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	5.14
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 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate (CID 3915508) is ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Br)cc2)cc1NC(=O)COC(=O)C=Cc1ccco1.

What is the InChIKey of ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate?

The InChIKey is NEUKSGCNWPHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO6S/c1-2-28-22(27)21-17(12-18(31-21)14-5-7-15(23)8-6-14)24-19(25)13-30-20(26)10-9-16-4-3-11-29-16/h3-12H,2,13H2,1H3,(H,24,25).

What are the key properties of ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate?

ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 504.36 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3915508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).