[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate

C22H19BrN2O3S — CID 55994985

IUPAC[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cn1
InChIInChI=1S/C22H19BrN2O3S/c1-15-2-3-16(13-24-15)12-22(27)28-14-21(26)25-18-6-10-20(11-7-18)29-19-8-4-17(23)5-9-19/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyMJOFVFFAZULCKU-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.03
Rot. Bonds7

About [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate

[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate (PubChem CID 55994985) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate.

Molecular Properties

Compound Name[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate
PubChem CID55994985
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cn1
InChIInChI=1S/C22H19BrN2O3S/c1-15-2-3-16(13-24-15)12-22(27)28-14-21(26)25-18-6-10-20(11-7-18)29-19-8-4-17(23)5-9-19/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyMJOFVFFAZULCKU-UHFFFAOYSA-N
XLogP5.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 47259711
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-bromoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 33349708
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 4853895
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608774
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate
CID 55835457
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 33195214
[2-(4-ethylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874962
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate?
The IUPAC name of [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate (CID 55994985) is [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate.
What is the SMILES notation for [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate?
The canonical SMILES for [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate is Cc1ccc(CC(=O)OCC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)cn1.
What is the InChIKey of [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate?
The InChIKey is MJOFVFFAZULCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-15-2-3-16(13-24-15)12-22(27)28-14-21(26)25-18-6-10-20(11-7-18)29-19-8-4-17(23)5-9-19/h2-11,13H,12,14H2,1H3,(H,25,26).
What are the key properties of [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate?
[2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate has a molecular weight of 471.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromophenyl)sulfanylanilino]-2-oxoethyl] 2-(6-methyl-3-pyridinyl)acetate is sourced from PubChem (CID 55994985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).