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

C20H21N5O3S — CID 651598

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H21N5O3S/c1-27-16-10-15(11-17(12-16)28-2)25-20(21-22-23-25)29-13-19(26)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyFTFNOASSYFXCRG-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.75
Rot. Bonds6

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 651598) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID651598
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H21N5O3S/c1-27-16-10-15(11-17(12-16)28-2)25-20(21-22-23-25)29-13-19(26)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyFTFNOASSYFXCRG-UHFFFAOYSA-N
XLogP2.75
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 651598) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone is COc1cc(OC)cc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is FTFNOASSYFXCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-27-16-10-15(11-17(12-16)28-2)25-20(21-22-23-25)29-13-19(26)24-9-5-7-14-6-3-4-8-18(14)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 411.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 651598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).