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

C25H21BrN2O4S — CID 3113839

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

ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3113839) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3113839
• Molecular Formula: C25H21BrN2O4S
• Molecular Weight: 525.42 g/mol
• Exact Mass: 524.04
• IUPAC Name: ethyl 2-[[3-[5-(4-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)=Cc2ccc(-c3ccc(Br)cc3)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H21BrN2O4S/c1-2-31-25(30)22-19-5-3-4-6-21(19)33-24(22)28-23(29)16(14-27)13-18-11-12-20(32-18)15-7-9-17(26)10-8-15/h7-13H,2-6H2,1H3,(H,28,29)
• InChIKey: BXMJTFIOMJGWAE-UHFFFAOYSA-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-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3113839) is ethyl 2-[[3-[5-(4-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-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-[5-(4-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)=Cc2ccc(-c3ccc(Br)cc3)o2)sc2c1CCCC2.

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

The InChIKey is BXMJTFIOMJGWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-2-31-25(30)22-19-5-3-4-6-21(19)33-24(22)28-23(29)16(14-27)13-18-11-12-20(32-18)15-7-9-17(26)10-8-15/h7-13H,2-6H2,1H3,(H,28,29).

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

ethyl 2-[[3-[5-(4-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-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).