ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25ClN2O2S — CID 126069557

About ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126069557) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126069557
• Molecular Formula: C24H25ClN2O2S
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.13
• IUPAC Name: ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N=Cc2cc(C)n(-c3cccc(Cl)c3)c2C)sc2c1CCCC2
• InChI: InChI=1S/C24H25ClN2O2S/c1-4-29-24(28)22-20-10-5-6-11-21(20)30-23(22)26-14-17-12-15(2)27(16(17)3)19-9-7-8-18(25)13-19/h7-9,12-14H,4-6,10-11H2,1-3H3
• InChIKey: IAXIDGNJSLTLNL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126069557) is ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(C)n(-c3cccc(Cl)c3)c2C)sc2c1CCCC2.

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

The InChIKey is IAXIDGNJSLTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-4-29-24(28)22-20-10-5-6-11-21(20)30-23(22)26-14-17-12-15(2)27(16(17)3)19-9-7-8-18(25)13-19/h7-9,12-14H,4-6,10-11H2,1-3H3.

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

ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 441.00 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).