ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H24BrN3O4S — CID 5216814

About ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5216814) has the molecular formula C29H24BrN3O4S and a molecular weight of 590.50 g/mol. Its IUPAC name is ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5216814
• Molecular Formula: C29H24BrN3O4S
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.07
• IUPAC Name: ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc(Br)ccc2OCc2ccccc2C#N)sc2c1CCCC2
• InChI: InChI=1S/C29H24BrN3O4S/c1-2-36-29(35)26-23-9-5-6-10-25(23)38-28(26)33-27(34)21(16-32)13-20-14-22(30)11-12-24(20)37-17-19-8-4-3-7-18(19)15-31/h3-4,7-8,11-14H,2,5-6,9-10,17H2,1H3,(H,33,34)
• InChIKey: NSPKMYSZQBEAGD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 112.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5216814) is ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc(Br)ccc2OCc2ccccc2C#N)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NSPKMYSZQBEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O4S/c1-2-36-29(35)26-23-9-5-6-10-25(23)38-28(26)33-27(34)21(16-32)13-20-14-22(30)11-12-24(20)37-17-19-8-4-3-7-18(19)15-31/h3-4,7-8,11-14H,2,5-6,9-10,17H2,1H3,(H,33,34).

What are the key properties of ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 590.50 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5216814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).