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

C27H27F3N2O4S — CID 2153299

IUPAC(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C27H27F3N2O4S/c1-33-22-6-4-5-7-23(22)36-16-21-20-15-25(35-3)24(34-2)14-17(20)12-13-32(21)26(37)31-19-10-8-18(9-11-19)27(28,29)30/h4-11,14-15,21H,12-13,16H2,1-3H3,(H,31,37)/t21-/m1/s1
InChIKeyNUULEXHTCLHRGM-OAQYLSRUSA-N
MW532.58 g/mol
LogP6.11
Rot. Bonds7

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

(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2153299) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2153299
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C27H27F3N2O4S/c1-33-22-6-4-5-7-23(22)36-16-21-20-15-25(35-3)24(34-2)14-17(20)12-13-32(21)26(37)31-19-10-8-18(9-11-19)27(28,29)30/h4-11,14-15,21H,12-13,16H2,1-3H3,(H,31,37)/t21-/m1/s1
InChIKeyNUULEXHTCLHRGM-OAQYLSRUSA-N
XLogP6.11
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.11
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

(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959607
(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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959622
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 26791547
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875
1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 23986717
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3501904
methyl 4-[[(1R)-2-[(4-bromophenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153437
methyl 4-[[6,7-dimethoxy-2-[(4-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5063619

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2153299) is (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@@H](COc1ccccc1OC)N(C(=S)Nc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is NUULEXHTCLHRGM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-33-22-6-4-5-7-23(22)36-16-21-20-15-25(35-3)24(34-2)14-17(20)12-13-32(21)26(37)31-19-10-8-18(9-11-19)27(28,29)30/h4-11,14-15,21H,12-13,16H2,1-3H3,(H,31,37)/t21-/m1/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 532.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2153299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).