[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C17H16Cl2N2O3S — CID 2377635

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-2-4-13(5-3-11)25-7-6-16(23)24-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22)
InChIKeyMCHRSOYTQMLIPO-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.36
Rot. Bonds7

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2377635) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2377635
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2N2O3S/c1-11-2-4-13(5-3-11)25-7-6-16(23)24-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22)
InChIKeyMCHRSOYTQMLIPO-UHFFFAOYSA-N
XLogP4.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 29219410
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148014
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527877
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3913836
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3343843
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 18282994
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805358
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815659
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2373568
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 2377635) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is MCHRSOYTQMLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-11-2-4-13(5-3-11)25-7-6-16(23)24-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 399.30 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2377635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).