(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

C20H22N4OS2 — CID 7181859

IUPAC(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
SMILESCCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4OS2/c1-3-24-18(17-9-6-12-26-17)21-22-20(24)27-14(2)19(25)23-11-10-15-7-4-5-8-16(15)13-23/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyMNUFDSCHYLZKET-AWEZNQCLSA-N
MW398.56 g/mol
LogP4.09
Rot. Bonds5

About (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

(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 (PubChem CID 7181859) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7181859
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name(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
SMILESCCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4OS2/c1-3-24-18(17-9-6-12-26-17)21-22-20(24)27-14(2)19(25)23-11-10-15-7-4-5-8-16(15)13-23/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyMNUFDSCHYLZKET-AWEZNQCLSA-N
XLogP4.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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CID 41235982
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
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51280516
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8878736
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CID 7266189
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CID 42975700
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CID 7300208
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7703409
(2S)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 40843112
(2S)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 51968185
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nnc1-c1cccs1.
What is the InChIKey of (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?
The InChIKey is MNUFDSCHYLZKET-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-24-18(17-9-6-12-26-17)21-22-20(24)27-14(2)19(25)23-11-10-15-7-4-5-8-16(15)13-23/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7181859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).