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

C29H32N2O5S — CID 2153403

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

methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 2153403) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• PubChem CID: 2153403
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(C)cc2C)cc1
• InChI: InChI=1S/C29H32N2O5S/c1-18-6-11-24(19(2)14-18)30-29(37)31-13-12-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-9-7-20(8-10-22)28(32)35-5/h6-11,14-16,25H,12-13,17H2,1-5H3,(H,30,37)/t25-/m0/s1
• InChIKey: PKKWUTQHMTXLQY-VWLOTQADSA-N
• XLogP: 5.48
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 2153403) is methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

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

The canonical SMILES for methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(C)cc2C)cc1.

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

The InChIKey is PKKWUTQHMTXLQY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-18-6-11-24(19(2)14-18)30-29(37)31-13-12-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-9-7-20(8-10-22)28(32)35-5/h6-11,14-16,25H,12-13,17H2,1-5H3,(H,30,37)/t25-/m0/s1.

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

methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 520.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 2153403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).