3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid

C12H11NO2S — CID 145301705

IUPAC3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2ccccc2c1=S
InChIInChI=1S/C12H11NO2S/c1-2-7-10(12(14)15)13-9-6-4-3-5-8(9)11(7)16/h3-6H,2H2,1H3,(H,13,16)(H,14,15)
InChIKeyUSOFHUSSUGNRNV-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.16
Rot. Bonds2

About 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid

3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid (PubChem CID 145301705) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
PubChem CID145301705
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c2ccccc2c1=S
InChIInChI=1S/C12H11NO2S/c1-2-7-10(12(14)15)13-9-6-4-3-5-8(9)11(7)16/h3-6H,2H2,1H3,(H,13,16)(H,14,15)
InChIKeyUSOFHUSSUGNRNV-UHFFFAOYSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 84662505
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
9H-carbazole;propanoic acid
CID 68841226
3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
CID 70566022
3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 84620839
7-chloro-3-ethyl-1H-indole-2-carboxylic acid
CID 84624480

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid (CID 145301705) is 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid is CCc1c(C(=O)O)[nH]c2ccccc2c1=S.
What is the InChIKey of 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
The InChIKey is USOFHUSSUGNRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-7-10(12(14)15)13-9-6-4-3-5-8(9)11(7)16/h3-6H,2H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid?
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 145301705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).