1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C19H19N5OS — CID 1164138

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N5OS/c1-14-6-8-17(9-7-14)24-19(20-21-22-24)26-13-18(25)23-11-10-15-4-2-3-5-16(15)12-23/h2-9H,10-13H2,1H3
InChIKeyBYPHTDJISJLALW-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.65
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1164138) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1164138
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N5OS/c1-14-6-8-17(9-7-14)24-19(20-21-22-24)26-13-18(25)23-11-10-15-4-2-3-5-16(15)12-23/h2-9H,10-13H2,1H3
InChIKeyBYPHTDJISJLALW-UHFFFAOYSA-N
XLogP2.65
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 1164138) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is BYPHTDJISJLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-14-6-8-17(9-7-14)24-19(20-21-22-24)26-13-18(25)23-11-10-15-4-2-3-5-16(15)12-23/h2-9H,10-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 365.46 g/mol, XLogP of 2.65, 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-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1164138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).