2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid

C14H11F3N2O3S — CID 143627567

IUPAC2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
SMILESCOc1ccc(C(=S)NCC(=O)O)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C14H11F3N2O3S/c1-22-9-4-2-8(13(23)18-6-11(20)21)7-3-5-10(14(15,16)17)19-12(7)9/h2-5H,6H2,1H3,(H,18,23)(H,20,21)
InChIKeyIIYOEXGPJGDPMQ-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.61
Rot. Bonds4

About 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid

2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid (PubChem CID 143627567) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
PubChem CID143627567
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
SMILESCOc1ccc(C(=S)NCC(=O)O)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C14H11F3N2O3S/c1-22-9-4-2-8(13(23)18-6-11(20)21)7-3-5-10(14(15,16)17)19-12(7)9/h2-5H,6H2,1H3,(H,18,23)(H,20,21)
InChIKeyIIYOEXGPJGDPMQ-UHFFFAOYSA-N
XLogP2.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627564
ethane;5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627563
8-methoxy-N-(3-methyl-4-pyridinyl)-2-(trifluoromethyl)quinoline-5-carboxamide
CID 90858088
methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 143146723
3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 70330034
N-(1-hydroxy-3-methyl-2-pyridinylidene)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide
CID 54564615
3,5-dichloro-2-oxo-1H-pyridine-4-carboxamide;8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid
CID 70087539
N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 141165278
8-methoxy-2-(trifluoromethyl)quinoline-4-carbonyl chloride
CID 18002690
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663

Frequently Asked Questions

What is the IUPAC name of 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid?
The IUPAC name of 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid (CID 143627567) is 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid?
The canonical SMILES for 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid is COc1ccc(C(=S)NCC(=O)O)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid?
The InChIKey is IIYOEXGPJGDPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-22-9-4-2-8(13(23)18-6-11(20)21)7-3-5-10(14(15,16)17)19-12(7)9/h2-5H,6H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid?
2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid has a molecular weight of 344.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid is sourced from PubChem (CID 143627567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).