methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C22H25N4O2S+ — CID 2426687

IUPACmethyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCCc1ccc(-c2nc(=S)n(C[NH+]3Cc4ccccc4C[C@@H]3C(=O)OC)[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-3-15-8-10-16(11-9-15)20-23-22(29)26(24-20)14-25-13-18-7-5-4-6-17(18)12-19(25)21(27)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,24,29)/p+1/t19-/m1/s1
InChIKeyXRJPHOWOSMRKPB-LJQANCHMSA-O
MW409.54 g/mol
LogP2.31
Rot. Bonds5

About methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 2426687) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID2426687
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Namemethyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCCc1ccc(-c2nc(=S)n(C[NH+]3Cc4ccccc4C[C@@H]3C(=O)OC)[nH]2)cc1
InChIInChI=1S/C22H24N4O2S/c1-3-15-8-10-16(11-9-15)20-23-22(29)26(24-20)14-25-13-18-7-5-4-6-17(18)12-19(25)21(27)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,24,29)/p+1/t19-/m1/s1
InChIKeyXRJPHOWOSMRKPB-LJQANCHMSA-O
XLogP2.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233566
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2078009
1-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325928
methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2425516
methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
3-[(3R)-3-methoxycarbonyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propane-1-sulfonate
CID 9494236
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
methyl (3R)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693888
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693676
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 2426687) is methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is CCc1ccc(-c2nc(=S)n(C[NH+]3Cc4ccccc4C[C@@H]3C(=O)OC)[nH]2)cc1.
What is the InChIKey of methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is XRJPHOWOSMRKPB-LJQANCHMSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-3-15-8-10-16(11-9-15)20-23-22(29)26(24-20)14-25-13-18-7-5-4-6-17(18)12-19(25)21(27)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,24,29)/p+1/t19-/m1/s1.
What are the key properties of methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 409.54 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 2426687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).