2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid

C12H16N2O3S — CID 105354798

IUPAC2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESCCNC(=O)c1cc(SC(CC)C(=O)O)ccn1
InChIInChI=1S/C12H16N2O3S/c1-3-10(12(16)17)18-8-5-6-14-9(7-8)11(15)13-4-2/h5-7,10H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPGCAIGBZXZLPKS-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.79
Rot. Bonds6

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

2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid (PubChem CID 105354798) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
PubChem CID105354798
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
SMILESCCNC(=O)c1cc(SC(CC)C(=O)O)ccn1
InChIInChI=1S/C12H16N2O3S/c1-3-10(12(16)17)18-8-5-6-14-9(7-8)11(15)13-4-2/h5-7,10H,3-4H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPGCAIGBZXZLPKS-UHFFFAOYSA-N
XLogP1.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-(2-hydroxyphenyl)sulfanylpyridine-2-carboxamide
CID 62028015
4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554034
4-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 43143115
N-ethyl-4-(1-hydroxybutan-2-ylamino)pyridine-2-carboxamide
CID 43517917
3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 66115933
4-[[2-(ethylcarbamoyl)-4-pyridinyl]amino]benzoic acid
CID 43517798
2-[ethyl-[2-(ethylcarbamoyl)-4-pyridinyl]amino]-2-methylpropanoic acid
CID 62818215
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
N-ethyl-4-[2-(propylamino)ethylamino]pyridine-2-carboxamide
CID 55101029
acetic acid;N-ethylpyridine-2-carboxamide
CID 174901243
N-ethyl-4-[[(2S,3S)-2-hydroxy-2,3-dimethylpentyl]amino]pyridine-2-carboxamide
CID 97212779
4-[(2-amino-2-oxoethyl)amino]-N-ethylpyridine-2-carboxamide
CID 43517858

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid (CID 105354798) is 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid is CCNC(=O)c1cc(SC(CC)C(=O)O)ccn1.
What is the InChIKey of 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is PGCAIGBZXZLPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-10(12(16)17)18-8-5-6-14-9(7-8)11(15)13-4-2/h5-7,10H,3-4H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid?
2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 105354798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).