3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid

C11H14N2O3S — CID 66115933

IUPAC3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESCNC(=O)c1cc(SC(C)CC(=O)O)ccn1
InChIInChI=1S/C11H14N2O3S/c1-7(5-10(14)15)17-8-3-4-13-9(6-8)11(16)12-2/h3-4,6-7H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyVWLSYMMIWUSIDO-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.40
Rot. Bonds5

About 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid

3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid (PubChem CID 66115933) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
PubChem CID66115933
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESCNC(=O)c1cc(SC(C)CC(=O)O)ccn1
InChIInChI=1S/C11H14N2O3S/c1-7(5-10(14)15)17-8-3-4-13-9(6-8)11(16)12-2/h3-4,6-7H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyVWLSYMMIWUSIDO-UHFFFAOYSA-N
XLogP1.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(methylcarbamoyl)-4-pyridinyl]amino]butanoic acid
CID 43517687
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
4-(1-methoxypropan-2-ylamino)-N-methylpyridine-2-carboxamide
CID 43395783
2-[[2-(methylcarbamoyl)-4-pyridinyl]-propan-2-ylamino]acetic acid
CID 60828541
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 105354798
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554034
4-(1-amino-1-oxopropan-2-yl)sulfanylpyridine-2-carboxylic acid
CID 79554707
N-methyl-4-(5-methylhexan-2-ylamino)pyridine-2-carboxamide
CID 63925495
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 66329437

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid (CID 66115933) is 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid is CNC(=O)c1cc(SC(C)CC(=O)O)ccn1.
What is the InChIKey of 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is VWLSYMMIWUSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7(5-10(14)15)17-8-3-4-13-9(6-8)11(16)12-2/h3-4,6-7H,5H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 66115933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).