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

C29H32N2O5S — CID 2153456

IUPACethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C29H32N2O5S/c1-5-35-28(32)20-9-11-23(12-10-20)36-18-25-24-17-27(34-4)26(33-3)16-21(24)13-14-31(25)29(37)30-22-8-6-7-19(2)15-22/h6-12,15-17,25H,5,13-14,18H2,1-4H3,(H,30,37)/t25-/m0/s1
InChIKeyHNYAOTOISUIZEF-VWLOTQADSA-N
MW520.65 g/mol
LogP5.56
Rot. Bonds8

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

ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 2153456) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID2153456
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Nameethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C29H32N2O5S/c1-5-35-28(32)20-9-11-23(12-10-20)36-18-25-24-17-27(34-4)26(33-3)16-21(24)13-14-31(25)29(37)30-22-8-6-7-19(2)15-22/h6-12,15-17,25H,5,13-14,18H2,1-4H3,(H,30,37)/t25-/m0/s1
InChIKeyHNYAOTOISUIZEF-VWLOTQADSA-N
XLogP5.56
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.56
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

methyl 4-[[(1S)-6,7-dimethoxy-2-[(3-methoxyphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153412
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461
ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
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
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-[[2-[(3,4-dichlorophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3488452
methyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153399
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 2153456) is ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is HNYAOTOISUIZEF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-5-35-28(32)20-9-11-23(12-10-20)36-18-25-24-17-27(34-4)26(33-3)16-21(24)13-14-31(25)29(37)30-22-8-6-7-19(2)15-22/h6-12,15-17,25H,5,13-14,18H2,1-4H3,(H,30,37)/t25-/m0/s1.
What are the key properties of ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 520.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 2153456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).