methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate

C11H14N2O3S — CID 66112894

IUPACmethyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncccc1C(N)=O
InChIInChI=1S/C11H14N2O3S/c1-7(11(15)16-2)6-17-10-8(9(12)14)4-3-5-13-10/h3-5,7H,6H2,1-2H3,(H2,12,14)
InChIKeyUJAZJBLMWKDUDH-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.08
Rot. Bonds5

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

methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate (PubChem CID 66112894) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
PubChem CID66112894
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncccc1C(N)=O
InChIInChI=1S/C11H14N2O3S/c1-7(11(15)16-2)6-17-10-8(9(12)14)4-3-5-13-10/h3-5,7H,6H2,1-2H3,(H2,12,14)
InChIKeyUJAZJBLMWKDUDH-UHFFFAOYSA-N
XLogP1.08
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[(3-propan-2-yloxy-2-pyridinyl)sulfanyl]propanoate
CID 113370707
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
CID 66113999
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate (CID 66112894) is methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1ncccc1C(N)=O.
What is the InChIKey of methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The InChIKey is UJAZJBLMWKDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(11(15)16-2)6-17-10-8(9(12)14)4-3-5-13-10/h3-5,7H,6H2,1-2H3,(H2,12,14).
What are the key properties of methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate?
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate has a molecular weight of 254.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).