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

C27H27BrN2O5S — CID 2153437

IUPACmethyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN2O5S/c1-32-24-14-18-12-13-30(27(36)29-20-8-6-19(28)7-9-20)23(22(18)15-25(24)33-2)16-35-21-10-4-17(5-11-21)26(31)34-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,36)/t23-/m0/s1
InChIKeyZVIINUIRKGANBD-QHCPKHFHSA-N
MW571.49 g/mol
LogP5.63
Rot. Bonds7

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

methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 2153437) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID2153437
Molecular FormulaC27H27BrN2O5S
Molecular Weight571.49 g/mol
Exact Mass570.08
IUPAC Namemethyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H27BrN2O5S/c1-32-24-14-18-12-13-30(27(36)29-20-8-6-19(28)7-9-20)23(22(18)15-25(24)33-2)16-35-21-10-4-17(5-11-21)26(31)34-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,36)/t23-/m0/s1
InChIKeyZVIINUIRKGANBD-QHCPKHFHSA-N
XLogP5.63
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[6,7-dimethoxy-2-[(4-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5063619
methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4050219
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153403
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153399
methyl 4-[[2-[(2-ethyl-6-methylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3355868
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3501904
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 2153437) is methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[(4-bromophenyl)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(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is ZVIINUIRKGANBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-32-24-14-18-12-13-30(27(36)29-20-8-6-19(28)7-9-20)23(22(18)15-25(24)33-2)16-35-21-10-4-17(5-11-21)26(31)34-3/h4-11,14-15,23H,12-13,16H2,1-3H3,(H,29,36)/t23-/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 571.49 g/mol, XLogP of 5.63, 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-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 2153437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).