methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate

C10H14N2O2S — CID 61319880

IUPACmethyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-7(10(13)14-2)6-15-8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3,(H2,11,12)
InChIKeyIDXVQOYPDUZJRU-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.57
Rot. Bonds4

About methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate

methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate (PubChem CID 61319880) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate
PubChem CID61319880
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-7(10(13)14-2)6-15-8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3,(H2,11,12)
InChIKeyIDXVQOYPDUZJRU-UHFFFAOYSA-N
XLogP1.57
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate (CID 61319880) is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1ccc(N)nc1.
What is the InChIKey of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate?
The InChIKey is IDXVQOYPDUZJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(10(13)14-2)6-15-8-3-4-9(11)12-5-8/h3-5,7H,6H2,1-2H3,(H2,11,12).
What are the key properties of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate?
methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 61319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).