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

C18H17N5OS — CID 1286493

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N5OS/c24-17(22-11-10-14-6-4-5-7-15(14)12-22)13-25-18-19-20-21-23(18)16-8-2-1-3-9-16/h1-9H,10-13H2
InChIKeyUZGAVBDGDBDWMU-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.34
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 1286493) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID1286493
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N5OS/c24-17(22-11-10-14-6-4-5-7-15(14)12-22)13-25-18-19-20-21-23(18)16-8-2-1-3-9-16/h1-9H,10-13H2
InChIKeyUZGAVBDGDBDWMU-UHFFFAOYSA-N
XLogP2.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 2949820
3-Phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415764
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methanone
CID 43815690
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 646014
2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 648201
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 1164138
2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl 4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl sulfide
CID 1211197
1-{[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydroquinoline
CID 1250302
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485684
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2544083

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 1286493) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is UZGAVBDGDBDWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-17(22-11-10-14-6-4-5-7-15(14)12-22)13-25-18-19-20-21-23(18)16-8-2-1-3-9-16/h1-9H,10-13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 351.44 g/mol, XLogP of 2.34, 4 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-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1286493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).