6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide

C16H12ClN3O3S — CID 170555669

IUPAC6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESO=C(NCCS)c1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10-13(11)16(23)20(15(10)22)12-5-4-9(8-19-12)14(21)18-6-7-24/h1-5,8,24H,6-7H2,(H,18,21)
InChIKeyVTUZGNYOJAAIFL-UHFFFAOYSA-N
MW361.81 g/mol
LogP2.20
Rot. Bonds4

About 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide

6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide (PubChem CID 170555669) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide
PubChem CID170555669
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Name6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESO=C(NCCS)c1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIInChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10-13(11)16(23)20(15(10)22)12-5-4-9(8-19-12)14(21)18-6-7-24/h1-5,8,24H,6-7H2,(H,18,21)
InChIKeyVTUZGNYOJAAIFL-UHFFFAOYSA-N
XLogP2.20
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113082064
2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 170601971
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,5-dimethoxybenzamide
CID 113082038
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109153889
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
3,4,5-trichloro-N-(2-sulfanylethyl)benzamide
CID 154170548
N-(2-hydroxyethyl)-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 43416525
N-[2-(2,3-dichlorophenyl)ethyl]-6-(4-pyridin-4-ylpiperazin-1-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44527516
N-[2-(2-phenylphenoxy)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 52876890
N-[2-(ethylamino)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119505612
1,3-dichloro-2-(2,6-dichlorophenoxy)benzene;N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 70416673
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 68737482

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide (CID 170555669) is 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide is O=C(NCCS)c1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1.
What is the InChIKey of 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide?
The InChIKey is VTUZGNYOJAAIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c17-11-3-1-2-10-13(11)16(23)20(15(10)22)12-5-4-9(8-19-12)14(21)18-6-7-24/h1-5,8,24H,6-7H2,(H,18,21).
What are the key properties of 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide?
6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide has a molecular weight of 361.81 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-sulfanylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170555669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).