potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C14H10BrKN2O3S — CID 72703544

IUPACpotassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)[O-])Nc1ccc(Br)cc1.[K+]
InChIInChI=1S/C14H11BrN2O3S.K/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13;/h1-7H,8H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyRTJRDGCCDSHFCT-UHFFFAOYSA-M
MW405.31 g/mol
LogP-1.06
Rot. Bonds5

About potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 72703544) has the molecular formula C14H10BrKN2O3S and a molecular weight of 405.31 g/mol. Its IUPAC name is potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepotassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID72703544
Molecular FormulaC14H10BrKN2O3S
Molecular Weight405.31 g/mol
Exact Mass403.92
IUPAC Namepotassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)[O-])Nc1ccc(Br)cc1.[K+]
InChIInChI=1S/C14H11BrN2O3S.K/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13;/h1-7H,8H2,(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyRTJRDGCCDSHFCT-UHFFFAOYSA-M
XLogP-1.06
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4249570
2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 2371854
potassium 2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 72703945
2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 6951970
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2403044
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[(3-amino-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 43300867
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
CID 4249713
N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55979342
2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 11881762
N-(4-bromophenyl)-2-[4-(4-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16956713

Frequently Asked Questions

What is the IUPAC name of potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 72703544) is potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(CSc1ncccc1C(=O)[O-])Nc1ccc(Br)cc1.[K+].
What is the InChIKey of potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is RTJRDGCCDSHFCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11BrN2O3S.K/c15-9-3-5-10(6-4-9)17-12(18)8-21-13-11(14(19)20)2-1-7-16-13;/h1-7H,8H2,(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 405.31 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 72703544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).