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

C20H21N5OS — CID 2485684

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H21N5OS/c1-14-7-8-18(15(2)11-14)25-20(21-22-23-25)27-13-19(26)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyOHFMLRVCECJTIJ-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.96
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2485684) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2485684
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H21N5OS/c1-14-7-8-18(15(2)11-14)25-20(21-22-23-25)27-13-19(26)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyOHFMLRVCECJTIJ-UHFFFAOYSA-N
XLogP2.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.96
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-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 2485684) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is OHFMLRVCECJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-14-7-8-18(15(2)11-14)25-20(21-22-23-25)27-13-19(26)24-10-9-16-5-3-4-6-17(16)12-24/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 379.49 g/mol, XLogP of 2.96, 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-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2485684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).