4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid

C11H12Cl2N2O3S — CID 116519545

IUPAC4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-3-10(13)14-4-7(8)5-19-2-1-9(11(17)18)15-6-16/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyDSXQWKFIEGAOOO-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.21
Rot. Bonds8

About 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid

4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid (PubChem CID 116519545) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
PubChem CID116519545
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
SMILESO=CNC(CCSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-3-10(13)14-4-7(8)5-19-2-1-9(11(17)18)15-6-16/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyDSXQWKFIEGAOOO-UHFFFAOYSA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.21
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 116519544
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 79764745
(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
CID 107774717
4-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-formamidobutanoic acid
CID 79555853
4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 66154144
3-[(2,5-dichlorophenyl)methylsulfanyl]-2-formamidopropanoic acid
CID 65317815
3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
CID 106994686
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 103054943
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid?
The IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid (CID 116519545) is 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid.
What is the SMILES notation for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid?
The canonical SMILES for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid is O=CNC(CCSCc1cnc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid?
The InChIKey is DSXQWKFIEGAOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c12-8-3-10(13)14-4-7(8)5-19-2-1-9(11(17)18)15-6-16/h3-4,6,9H,1-2,5H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid?
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid has a molecular weight of 323.20 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid is sourced from PubChem (CID 116519545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).