methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate

C11H14N2O3S — CID 24844506

IUPACmethyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1NC(=O)C(C)(C)S
InChIInChI=1S/C11H14N2O3S/c1-11(2,17)10(15)13-7-5-4-6-12-8(7)9(14)16-3/h4-6,17H,1-3H3,(H,13,15)
InChIKeyOPLNHZGEGMAXRC-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate

methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate (PubChem CID 24844506) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate
PubChem CID24844506
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1NC(=O)C(C)(C)S
InChIInChI=1S/C11H14N2O3S/c1-11(2,17)10(15)13-7-5-4-6-12-8(7)9(14)16-3/h4-6,17H,1-3H3,(H,13,15)
InChIKeyOPLNHZGEGMAXRC-UHFFFAOYSA-N
XLogP1.52
TPSA68.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate (CID 24844506) is methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate is COC(=O)c1ncccc1NC(=O)C(C)(C)S.
What is the InChIKey of methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate?
The InChIKey is OPLNHZGEGMAXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-11(2,17)10(15)13-7-5-4-6-12-8(7)9(14)16-3/h4-6,17H,1-3H3,(H,13,15).
What are the key properties of methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate?
methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-2-sulfanylpropanoyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 24844506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).