2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C15H21NO2S — CID 107757944

IUPAC2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC(C)C(C)Sc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C15H21NO2S/c1-9(2)10(3)19-14-12(15(17)18)8-11-6-4-5-7-13(11)16-14/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyISZXISDYIGNZNE-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 107757944) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID107757944
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC(C)C(C)Sc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C15H21NO2S/c1-9(2)10(3)19-14-12(15(17)18)8-11-6-4-5-7-13(11)16-14/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyISZXISDYIGNZNE-UHFFFAOYSA-N
XLogP3.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 84684770
2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 63514376
2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 116533417
2-(4-fluorophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703459
2-[methyl(3-methylbutan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62701660
2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 5149881
2-(2-methylfuran-3-yl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 107782665
2-[methyl(propan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702838
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 102925983
2-(3-bromophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62804276
2-(4-propan-2-ylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703356
2-[2-methylpropyl(propan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703046

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 107757944) is 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is CC(C)C(C)Sc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is ISZXISDYIGNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-9(2)10(3)19-14-12(15(17)18)8-11-6-4-5-7-13(11)16-14/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 279.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 107757944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).