(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C24H22N4OS2 — CID 41235982

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H22N4OS2/c1-17(23(29)27-14-13-18-8-5-6-9-19(18)16-27)31-24-26-25-22(21-12-7-15-30-21)28(24)20-10-3-2-4-11-20/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyIKWNHCOSCFQMBB-QGZVFWFLSA-N
MW446.60 g/mol
LogP5.06
Rot. Bonds5

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 41235982) has the molecular formula C24H22N4OS2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID41235982
Molecular FormulaC24H22N4OS2
Molecular Weight446.60 g/mol
Exact Mass446.12
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H22N4OS2/c1-17(23(29)27-14-13-18-8-5-6-9-19(18)16-27)31-24-26-25-22(21-12-7-15-30-21)28(24)20-10-3-2-4-11-20/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
InChIKeyIKWNHCOSCFQMBB-QGZVFWFLSA-N
XLogP5.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7181859
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41143114
(2R)-N-cyclopentyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632233
(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7300208
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763123
N-(2-methylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112780024
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51280516
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 1200489
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2R)-N,N-dimethyl-2-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41193898
N-(2-cyanoethyl)-N-phenyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4817689
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 41235982) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is IKWNHCOSCFQMBB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22N4OS2/c1-17(23(29)27-14-13-18-8-5-6-9-19(18)16-27)31-24-26-25-22(21-12-7-15-30-21)28(24)20-10-3-2-4-11-20/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 446.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 41235982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).