ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H21BrN2O4S — CID 21382144

About ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21382144) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 21382144
• Molecular Formula: C25H21BrN2O4S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.04
• IUPAC Name: ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(Br)c3)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H21BrN2O4S/c1-2-31-25(30)22-19-8-3-4-9-21(19)33-24(22)28-23(29)16(14-27)13-18-10-11-20(32-18)15-6-5-7-17(26)12-15/h5-7,10-13H,2-4,8-9H2,1H3,(H,28,29)/b16-13+
• InChIKey: BGNVNELTEGJPRS-DTQAZKPQSA-N
• XLogP: 6.37
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21382144) is ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(Br)c3)o2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BGNVNELTEGJPRS-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-2-31-25(30)22-19-8-3-4-9-21(19)33-24(22)28-23(29)16(14-27)13-18-10-11-20(32-18)15-6-5-7-17(26)12-15/h5-7,10-13H,2-4,8-9H2,1H3,(H,28,29)/b16-13+.

What are the key properties of ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 525.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-[5-(3-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21382144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).