1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C13H15N5OS — CID 645779

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5H,6-9H2,1H3
InChIKeyQJBLCFSCBCSNNR-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.89
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 645779) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID645779
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5H,6-9H2,1H3
InChIKeyQJBLCFSCBCSNNR-UHFFFAOYSA-N
XLogP0.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4855321
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9261962
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2,6-dimethyl-piperidin-1-yl)-ethanone
CID 654690
1-benzyl-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 851622
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875437
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone
CID 711745
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1081013
1-(diphenylmethyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 2947461
N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 774828
N-[(4-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 975710
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4600225

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 645779) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is QJBLCFSCBCSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5H,6-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 289.36 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 645779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).