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

C27H30N2O4S — CID 2152882

IUPAC(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C27H30N2O4S/c1-30-23-11-7-8-12-24(23)33-18-22-21-16-26(32-3)25(31-2)15-20(21)13-14-29(22)27(34)28-17-19-9-5-4-6-10-19/h4-12,15-16,22H,13-14,17-18H2,1-3H3,(H,28,34)/t22-/m0/s1
InChIKeyJNTFDZPMMWYOIP-QFIPXVFZSA-N
MW478.61 g/mol
LogP4.77
Rot. Bonds8

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

(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2152882) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2152882
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)NCc1ccccc1)CC2
InChIInChI=1S/C27H30N2O4S/c1-30-23-11-7-8-12-24(23)33-18-22-21-16-26(32-3)25(31-2)15-20(21)13-14-29(22)27(34)28-17-19-9-5-4-6-10-19/h4-12,15-16,22H,13-14,17-18H2,1-3H3,(H,28,34)/t22-/m0/s1
InChIKeyJNTFDZPMMWYOIP-QFIPXVFZSA-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
(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152812
N-benzyl-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3442048
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875
1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4183013
(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153299
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 26791547
3-chloro-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948834
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4054758
N-ethyl-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4608955

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2152882) is (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@H](COc1ccccc1OC)N(C(=S)NCc1ccccc1)CC2.
What is the InChIKey of (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is JNTFDZPMMWYOIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-30-23-11-7-8-12-24(23)33-18-22-21-16-26(32-3)25(31-2)15-20(21)13-14-29(22)27(34)28-17-19-9-5-4-6-10-19/h4-12,15-16,22H,13-14,17-18H2,1-3H3,(H,28,34)/t22-/m0/s1.
What are the key properties of (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-N-benzyl-6,7-dimethoxy-1-[(2-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 (1R)-N-benzyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2152882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).