2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

C14H16N2O3S — CID 61300878

IUPAC2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCN(C(=O)CSc1cc(C(=O)O)ccn1)C1=CCCC1
InChIInChI=1S/C14H16N2O3S/c1-16(11-4-2-3-5-11)13(17)9-20-12-8-10(14(18)19)6-7-15-12/h4,6-8H,2-3,5,9H2,1H3,(H,18,19)
InChIKeySJWBDODXGAFHQB-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid

2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300878) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300878
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
SMILESCN(C(=O)CSc1cc(C(=O)O)ccn1)C1=CCCC1
InChIInChI=1S/C14H16N2O3S/c1-16(11-4-2-3-5-11)13(17)9-20-12-8-10(14(18)19)6-7-15-12/h4,6-8H,2-3,5,9H2,1H3,(H,18,19)
InChIKeySJWBDODXGAFHQB-UHFFFAOYSA-N
XLogP2.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300479
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-bromo-N-(cyclopenten-1-yl)-N-methylacetamide
CID 81222619
2-[[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442661
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 63314121
2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
CID 61301257
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61482179
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300310
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid (CID 61300878) is 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is CN(C(=O)CSc1cc(C(=O)O)ccn1)C1=CCCC1.
What is the InChIKey of 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is SJWBDODXGAFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16(11-4-2-3-5-11)13(17)9-20-12-8-10(14(18)19)6-7-15-12/h4,6-8H,2-3,5,9H2,1H3,(H,18,19).
What are the key properties of 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopenten-1-yl(methyl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).