3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid

C10H10Cl2N2O3S — CID 106994686

IUPAC3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1ccc(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3S/c11-8-2-1-6(9(12)14-8)3-18-4-7(10(16)17)13-5-15/h1-2,5,7H,3-4H2,(H,13,15)(H,16,17)
InChIKeyPULSWRLKNINXSZ-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.82
Rot. Bonds7

About 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid

3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid (PubChem CID 106994686) has the molecular formula C10H10Cl2N2O3S and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
PubChem CID106994686
Molecular FormulaC10H10Cl2N2O3S
Molecular Weight309.17 g/mol
Exact Mass307.98
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1ccc(Cl)nc1Cl)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3S/c11-8-2-1-6(9(12)14-8)3-18-4-7(10(16)17)13-5-15/h1-2,5,7H,3-4H2,(H,13,15)(H,16,17)
InChIKeyPULSWRLKNINXSZ-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-(2-Chloro-pyridin-4-yl)-thiazolidine-4-carboxylic acid
CID 86621866
2-(2-Chloro-4-pyridinyl)-1,3-thiazolidine-4-carboxylic acid
CID 87581400
[4-[(2,6-Dichloro-4-pyridinyl)methyl]-5-oxo-1,4-thiazepan-6-yl]carbamic acid
CID 87678387
(2R)-2-[(2,6-dichloro-4-pyridinyl)methylamino]-3-sulfanylpropanoic acid;hydrochloride
CID 176093571
(2S)-2-[(2,6-dichloro-4-pyridinyl)methylamino]propanoic acid;hydrochloride
CID 176093597
(2S)-2-[(2,6-dichloro-4-pyridinyl)methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 176231641
2-Amino-3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]propanoic acid
CID 43440612
2-Amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid
CID 43440619
(2R)-2-acetamido-3-[(6-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 54518787
2-Amino-4-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 54933149
2-Amino-4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]butanoic acid
CID 55127485
2-Amino-4-[(6-chloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 60929641

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid (CID 106994686) is 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid is O=CNC(CSCc1ccc(Cl)nc1Cl)C(=O)O.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid?
The InChIKey is PULSWRLKNINXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3S/c11-8-2-1-6(9(12)14-8)3-18-4-7(10(16)17)13-5-15/h1-2,5,7H,3-4H2,(H,13,15)(H,16,17).
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid?
3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid has a molecular weight of 309.17 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid is sourced from PubChem (CID 106994686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).