2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

C9H8Cl2N2O3S — CID 2782101

IUPAC2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H8Cl2N2O3S/c10-6-2-1-5(9(11)13-6)12-7(14)3-17-4-8(15)16/h1-2H,3-4H2,(H,12,14)(H,15,16)
InChIKeyXOIOGMVTRLIMLS-UHFFFAOYSA-N
MW295.15 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2782101) has the molecular formula C9H8Cl2N2O3S and a molecular weight of 295.15 g/mol. Its IUPAC name is 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2782101
Molecular FormulaC9H8Cl2N2O3S
Molecular Weight295.15 g/mol
Exact Mass293.96
IUPAC Name2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C9H8Cl2N2O3S/c10-6-2-1-5(9(11)13-6)12-7(14)3-17-4-8(15)16/h1-2H,3-4H2,(H,12,14)(H,15,16)
InChIKeyXOIOGMVTRLIMLS-UHFFFAOYSA-N
XLogP2.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,6-dichloro-3-pyridinyl)propanediamide
CID 66548800
N-(2,6-dichloro-3-pyridinyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 142710223
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide
CID 66546303
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570056
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
N-(2,6-dichloro-3-pyridinyl)-N'-(2-hydroxyethyl)-N'-methylpropanediamide
CID 66548806
2-[2-(2-chloro-5-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569778
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
CID 113427708
2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569143
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 2782101) is 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XOIOGMVTRLIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O3S/c10-6-2-1-5(9(11)13-6)12-7(14)3-17-4-8(15)16/h1-2H,3-4H2,(H,12,14)(H,15,16).
What are the key properties of 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 295.15 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2782101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).