ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H27N3O3S — CID 2874399

About ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2874399) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2874399
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccccc3)c2C)sc2c1CCCC2
• InChI: InChI=1S/C27H27N3O3S/c1-4-33-27(32)24-22-12-8-9-13-23(22)34-26(24)30-17(2)14-19(18(30)3)15-20(16-28)25(31)29-21-10-6-5-7-11-21/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3,(H,29,31)
• InChIKey: MRUVHIFJOZBTJZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.76
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-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2874399) is ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccccc3)c2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MRUVHIFJOZBTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-4-33-27(32)24-22-12-8-9-13-23(22)34-26(24)30-17(2)14-19(18(30)3)15-20(16-28)25(31)29-21-10-6-5-7-11-21/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3,(H,29,31).

What are the key properties of ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2874399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).