4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid

C19H16FN3O3S — CID 57258760

IUPAC4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid
SMILESCC(NC(=O)N(S)c1cc(C(=O)O)nc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-11(12-6-8-13(20)9-7-12)21-19(26)23(27)17-10-16(18(24)25)22-15-5-3-2-4-14(15)17/h2-11,27H,1H3,(H,21,26)(H,24,25)
InChIKeyXIXUQIIGSKLNTC-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.19
Rot. Bonds4

About 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid

4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid (PubChem CID 57258760) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid
PubChem CID57258760
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid
SMILESCC(NC(=O)N(S)c1cc(C(=O)O)nc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3S/c1-11(12-6-8-13(20)9-7-12)21-19(26)23(27)17-10-16(18(24)25)22-15-5-3-2-4-14(15)17/h2-11,27H,1H3,(H,21,26)(H,24,25)
InChIKeyXIXUQIIGSKLNTC-UHFFFAOYSA-N
XLogP4.19
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-methoxyquinoline-2-carboxamide
CID 71824014
4-[cyclopropyl(2-methylpropyl)amino]quinoline-2-carboxylic acid
CID 63537181
4-[1-hydroxypropan-2-yl(methyl)amino]quinoline-2-carboxylic acid
CID 113426065
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
4-[2-cyanopropyl(methyl)amino]quinoline-2-carboxylic acid
CID 63377647
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145349
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
4-(dipropylamino)quinoline-2-carboxylic acid
CID 63528337
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55477096
4-methylsulfanylquinoline-2-carboxylic acid
CID 63377616
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-4-(dimethylamino)quinoline-2-carboxamide
CID 124877575
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid (CID 57258760) is 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid is CC(NC(=O)N(S)c1cc(C(=O)O)nc2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid?
The InChIKey is XIXUQIIGSKLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-11(12-6-8-13(20)9-7-12)21-19(26)23(27)17-10-16(18(24)25)22-15-5-3-2-4-14(15)17/h2-11,27H,1H3,(H,21,26)(H,24,25).
What are the key properties of 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid?
4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)ethylcarbamoyl-sulfanylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 57258760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).