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

C30H34N2O5S — CID 2153461

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

ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 2153461) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• PubChem CID: 2153461
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• SMILES: CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2C)cc1
• InChI: InChI=1S/C30H34N2O5S/c1-6-36-29(33)21-10-12-23(13-11-21)37-18-26-24-17-28(35-5)27(34-4)16-22(24)14-15-32(26)30(38)31-25-9-7-8-19(2)20(25)3/h7-13,16-17,26H,6,14-15,18H2,1-5H3,(H,31,38)/t26-/m1/s1
• InChIKey: KZXMDCDKBGTSOI-AREMUKBSSA-N
• XLogP: 5.87
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.87
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 ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The IUPAC name of ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 2153461) is ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

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

The canonical SMILES for ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2C)cc1.

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

The InChIKey is KZXMDCDKBGTSOI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-6-36-29(33)21-10-12-23(13-11-21)37-18-26-24-17-28(35-5)27(34-4)16-22(24)14-15-32(26)30(38)31-25-9-7-8-19(2)20(25)3/h7-13,16-17,26H,6,14-15,18H2,1-5H3,(H,31,38)/t26-/m1/s1.

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

ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 534.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 2153461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).