1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C14H15N3O2S — CID 167922860

IUPAC1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCc1nnsc1CN1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C14H15N3O2S/c1-9-13(20-16-15-9)8-17-7-11(14(18)19)6-10-4-2-3-5-12(10)17/h2-5,11H,6-8H2,1H3,(H,18,19)
InChIKeyXRTVDJYQAUTAKC-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.11
Rot. Bonds3

About 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 167922860) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID167922860
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCc1nnsc1CN1CC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C14H15N3O2S/c1-9-13(20-16-15-9)8-17-7-11(14(18)19)6-10-4-2-3-5-12(10)17/h2-5,11H,6-8H2,1H3,(H,18,19)
InChIKeyXRTVDJYQAUTAKC-UHFFFAOYSA-N
XLogP2.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903042
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-[(4-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903137
1-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903130
1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903040
1-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902992
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903029
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 135251968
1-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 107530439

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 167922860) is 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is Cc1nnsc1CN1CC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is XRTVDJYQAUTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-13(20-16-15-9)8-17-7-11(14(18)19)6-10-4-2-3-5-12(10)17/h2-5,11H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 167922860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).