S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate

C16H15ClN2O2S — CID 145088928

IUPACS-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN2O2S/c1-10(2)16(21)22-13-6-4-3-5-12(13)19-15(20)11-7-8-14(17)18-9-11/h3-10H,1-2H3,(H,19,20)
InChIKeyKOVDLZKPQQCIKC-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.26
Rot. Bonds4

About S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate

S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate (PubChem CID 145088928) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate
PubChem CID145088928
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC NameS-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate
SMILESCC(C)C(=O)Sc1ccccc1NC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN2O2S/c1-10(2)16(21)22-13-6-4-3-5-12(13)19-15(20)11-7-8-14(17)18-9-11/h3-10H,1-2H3,(H,19,20)
InChIKeyKOVDLZKPQQCIKC-UHFFFAOYSA-N
XLogP4.26
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-methylphenyl)pyridine-3-carboxamide
CID 2599141
6-chloro-N-[2-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 60655184
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
6-chloro-N-[2-[[2-[(5-chloro-4-ethylcyclohepta-1,4,6-triene-1-carbonyl)amino]phenyl]disulfanyl]phenyl]pyridine-3-carboxamide
CID 145088926
6-chloro-N-(2-chloropyrimidin-5-yl)pyridine-3-carboxamide
CID 10125350
6-chloro-N-(2-chloro-5-methylphenyl)pyridine-3-carboxamide
CID 103769566
[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 51549148
6-chloro-N-[2-(4-ethoxyphenoxy)phenyl]pyridine-3-carboxamide
CID 26243696
6-chloro-N-(2-methyl-3-nitrophenyl)pyridine-3-carboxamide
CID 9395574
6-chloro-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 41369460
6-chloro-N-[(2S)-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 28880213
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832

Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate?
The IUPAC name of S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate (CID 145088928) is S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate.
What is the SMILES notation for S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate?
The canonical SMILES for S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate is CC(C)C(=O)Sc1ccccc1NC(=O)c1ccc(Cl)nc1.
What is the InChIKey of S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate?
The InChIKey is KOVDLZKPQQCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-10(2)16(21)22-13-6-4-3-5-12(13)19-15(20)11-7-8-14(17)18-9-11/h3-10H,1-2H3,(H,19,20).
What are the key properties of S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate?
S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate has a molecular weight of 334.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl] 2-methylpropanethioate is sourced from PubChem (CID 145088928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).