2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C12H14Cl2N2O3S — CID 105353727

IUPAC2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ncc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-6(2)10(12(18)19)20-5-9(17)16-11-8(14)3-7(13)4-15-11/h3-4,6,10H,5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWBKVFWDOXGJNOJ-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353727) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353727
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)Nc1ncc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-6(2)10(12(18)19)20-5-9(17)16-11-8(14)3-7(13)4-15-11/h3-4,6,10H,5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWBKVFWDOXGJNOJ-UHFFFAOYSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353727) is 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)Nc1ncc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is WBKVFWDOXGJNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-6(2)10(12(18)19)20-5-9(17)16-11-8(14)3-7(13)4-15-11/h3-4,6,10H,5H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 337.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).