1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C13H15N5OS — CID 1081013

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-8-4-6-10-5-2-3-7-11(10)18/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyXGISSEUXCOOPAT-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.28
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 1081013) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID1081013
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-8-4-6-10-5-2-3-7-11(10)18/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyXGISSEUXCOOPAT-UHFFFAOYSA-N
XLogP1.28
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
1-(2,3-Dihydroindol-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 861216
2-[(1-ethyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-(4-phenylpiperazino)-1-ethanone
CID 2810020
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 645779
2-[(1-benzyl-1H-tetrazol-5-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332881
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 648639
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 652185
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698446
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1081023
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 1164138
1-{[(1-phenyl-1H-tetrazol-5-yl)thio]acetyl}-1,2,3,4-tetrahydroquinoline
CID 1250302
1-({[3-(Methylthio)-1,2,4-thiadiazol-5-yl]thio}acetyl)-1,2,3,4-tetrahydroquinoline
CID 1862693

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 1081013) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is XGISSEUXCOOPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-17-13(14-15-16-17)20-9-12(19)18-8-4-6-10-5-2-3-7-11(10)18/h2-3,5,7H,4,6,8-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 289.36 g/mol, XLogP of 1.28, 3 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-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1081013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).