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

C29H32N2O5S — CID 2153399

IUPACmethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)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)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C29H32N2O5S/c1-18-7-6-8-24(19(18)2)30-29(37)31-14-13-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-11-9-20(10-12-22)28(32)35-5/h6-12,15-16,25H,13-14,17H2,1-5H3,(H,30,37)/t25-/m0/s1
InChIKeyFPXGHIXCESVBQF-VWLOTQADSA-N
MW520.65 g/mol
LogP5.48
Rot. Bonds7

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

methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 2153399) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID2153399
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namemethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)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)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C29H32N2O5S/c1-18-7-6-8-24(19(18)2)30-29(37)31-14-13-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-11-9-20(10-12-22)28(32)35-5/h6-12,15-16,25H,13-14,17H2,1-5H3,(H,30,37)/t25-/m0/s1
InChIKeyFPXGHIXCESVBQF-VWLOTQADSA-N
XLogP5.48
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461
methyl 4-[[2-[(2-ethyl-6-methylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3355868
methyl 4-[[(1R)-2-[(2,4-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153403
methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
methyl 4-[[6,7-dimethoxy-2-[(4-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5063619
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153437
N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4231129
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
methyl 4-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452
methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4050219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 2153399) is methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[(2,3-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)Nc2cccc(C)c2C)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is FPXGHIXCESVBQF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-18-7-6-8-24(19(18)2)30-29(37)31-14-13-21-15-26(33-3)27(34-4)16-23(21)25(31)17-36-22-11-9-20(10-12-22)28(32)35-5/h6-12,15-16,25H,13-14,17H2,1-5H3,(H,30,37)/t25-/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[(1R)-2-[(2,3-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-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 2153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).