[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C16H14ClFN2O3S — CID 7650872

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C16H14ClFN2O3S/c17-16-13(2-1-8-19-16)20-14(21)10-23-15(22)7-9-24-12-5-3-11(18)4-6-12/h1-6,8H,7,9-10H2,(H,20,21)
InChIKeyFJRDOSIQWKOEJM-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.54
Rot. Bonds7

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650872) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650872
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1cccnc1Cl
InChIInChI=1S/C16H14ClFN2O3S/c17-16-13(2-1-8-19-16)20-14(21)10-23-15(22)7-9-24-12-5-3-11(18)4-6-12/h1-6,8H,7,9-10H2,(H,20,21)
InChIKeyFJRDOSIQWKOEJM-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651134
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2439640
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880268

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650872) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(F)cc1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is FJRDOSIQWKOEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c17-16-13(2-1-8-19-16)20-14(21)10-23-15(22)7-9-24-12-5-3-11(18)4-6-12/h1-6,8H,7,9-10H2,(H,20,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 368.82 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).