ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28N2O2S — CID 126073884

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

ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126073884) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126073884
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N=Cc2cc(C)n(-c3ccccc3C)c2C)sc2c1CCCC2
• InChI: InChI=1S/C25H28N2O2S/c1-5-29-25(28)23-20-11-7-9-13-22(20)30-24(23)26-15-19-14-17(3)27(18(19)4)21-12-8-6-10-16(21)2/h6,8,10,12,14-15H,5,7,9,11,13H2,1-4H3
• InChIKey: YLVWXWWDKSOKFJ-UHFFFAOYSA-N
• XLogP: 6.27
• 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	420.58
LogP ≤ 5	6.27
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-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126073884) is ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(C)n(-c3ccccc3C)c2C)sc2c1CCCC2.

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

The InChIKey is YLVWXWWDKSOKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-5-29-25(28)23-20-11-7-9-13-22(20)30-24(23)26-15-19-14-17(3)27(18(19)4)21-12-8-6-10-16(21)2/h6,8,10,12,14-15H,5,7,9,11,13H2,1-4H3.

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

ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126073884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).