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

C16H21N5OS — CID 36794907

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
SMILESCC(C)Cn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H21N5OS/c1-12(2)10-21-16(17-18-19-21)23-11-15(22)20-9-5-7-13-6-3-4-8-14(13)20/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyGOBSGGLSAGNJED-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.40
Rot. Bonds5

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 36794907) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
PubChem CID36794907
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
SMILESCC(C)Cn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H21N5OS/c1-12(2)10-21-16(17-18-19-21)23-11-15(22)20-9-5-7-13-6-3-4-8-14(13)20/h3-4,6,8,12H,5,7,9-11H2,1-2H3
InChIKeyGOBSGGLSAGNJED-UHFFFAOYSA-N
XLogP2.40
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 27138971
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
1-(2,3-dihydroindol-1-yl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9206940
2-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16514298
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7743181
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3212545
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
CID 43816417
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(1-hydroxyethyl)triazol-1-yl]ethanone
CID 80736020

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone (CID 36794907) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone is CC(C)Cn1nnnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is GOBSGGLSAGNJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12(2)10-21-16(17-18-19-21)23-11-15(22)20-9-5-7-13-6-3-4-8-14(13)20/h3-4,6,8,12H,5,7,9-11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 331.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 36794907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).