ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C28H27N3O4S — CID 2814258

About ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 2814258) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• PubChem CID: 2814258
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(/N=N/c2ccc(C)cc2)c(-c2cccs2)n2c1-c1cc(OC)c(OC)cc1CC2
• InChI: InChI=1S/C28H27N3O4S/c1-5-35-28(32)24-25(30-29-19-10-8-17(2)9-11-19)27(23-7-6-14-36-23)31-13-12-18-15-21(33-3)22(34-4)16-20(18)26(24)31/h6-11,14-16H,5,12-13H2,1-4H3/b30-29+
• InChIKey: YOYBJOLFVJPVOP-QVIHXGFCSA-N
• XLogP: 7.36
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The IUPAC name of ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 2814258) is ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

What is the SMILES notation for ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The canonical SMILES for ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(/N=N/c2ccc(C)cc2)c(-c2cccs2)n2c1-c1cc(OC)c(OC)cc1CC2.

What is the InChIKey of ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The InChIKey is YOYBJOLFVJPVOP-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-5-35-28(32)24-25(30-29-19-10-8-17(2)9-11-19)27(23-7-6-14-36-23)31-13-12-18-15-21(33-3)22(34-4)16-20(18)26(24)31/h6-11,14-16H,5,12-13H2,1-4H3/b30-29+.

What are the key properties of ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8,9-dimethoxy-2-[(4-methylphenyl)diazenyl]-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 2814258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).