methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C27H27N3O7S — CID 4050219

About methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 4050219) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• PubChem CID: 4050219
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H27N3O7S/c1-34-24-14-18-12-13-29(27(38)28-19-6-8-20(9-7-19)30(32)33)23(22(18)15-25(24)35-2)16-37-21-10-4-17(5-11-21)26(31)36-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,38)
• InChIKey: GAABUYSZKWUGRW-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 4050219) is methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The InChIKey is GAABUYSZKWUGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-34-24-14-18-12-13-29(27(38)28-19-6-8-20(9-7-19)30(32)33)23(22(18)15-25(24)35-2)16-37-21-10-4-17(5-11-21)26(31)36-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,28,38).

What are the key properties of methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 537.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 4050219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).