(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C27H30N2O4S — CID 2152812

IUPAC(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4S/c1-30-21-9-11-22(12-10-21)33-18-24-23-16-26(32-3)25(31-2)15-20(23)13-14-29(24)27(34)28-17-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,34)/t24-/m1/s1
InChIKeyQXGMBWAOSASDNC-XMMPIXPASA-N
MW478.61 g/mol
LogP4.77
Rot. Bonds8

About (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2152812) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2152812
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O4S/c1-30-21-9-11-22(12-10-21)33-18-24-23-16-26(32-3)25(31-2)15-20(23)13-14-29(24)27(34)28-17-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,34)/t24-/m1/s1
InChIKeyQXGMBWAOSASDNC-XMMPIXPASA-N
XLogP4.77
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152811
N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3442048
(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152882
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4183013
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4608955
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3501904
N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4231129
(1R)-6,7-dimethoxy-N-methyl-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7158100

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2152812) is (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCc2ccccc2)cc1.
What is the InChIKey of (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is QXGMBWAOSASDNC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-30-21-9-11-22(12-10-21)33-18-24-23-16-26(32-3)25(31-2)15-20(23)13-14-29(24)27(34)28-17-19-7-5-4-6-8-19/h4-12,15-16,24H,13-14,17-18H2,1-3H3,(H,28,34)/t24-/m1/s1.
What are the key properties of (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 478.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2152812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).