4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid

C11H14N2O4S — CID 115730367

IUPAC4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILESCS(=O)CCCNC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-18(17)6-2-4-13-10(14)8-3-5-12-9(7-8)11(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNRZJNLDECQJJX-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.28
Rot. Bonds6

About 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid

4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 115730367) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID115730367
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid
SMILESCS(=O)CCCNC(=O)c1ccnc(C(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-18(17)6-2-4-13-10(14)8-3-5-12-9(7-8)11(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVNRZJNLDECQJJX-UHFFFAOYSA-N
XLogP0.28
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butylsulfinylethylcarbamoyl)pyridine-2-carboxylic acid
CID 119185141
4-(7-methyloctylcarbamoyl)pyridine-2-carboxylic acid
CID 107817694
4-(3-sulfamoylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 113385015
4-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]pyridine-2-carboxylic acid
CID 106041493
4-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyridine-2-carboxylic acid
CID 112700659
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000
3,5-dihydroxy-N-(3-methylsulfinylpropyl)benzamide
CID 103895676
4-(2-thiophen-3-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113352919
4-(2-pyrazol-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 113385006
4-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119180627
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid (CID 115730367) is 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid is CS(=O)CCCNC(=O)c1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is VNRZJNLDECQJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18(17)6-2-4-13-10(14)8-3-5-12-9(7-8)11(15)16/h3,5,7H,2,4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid?
4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 115730367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).