ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate

C18H20N2O3S — CID 2964289

IUPACethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2ccccn2)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-15(24-16-7-5-6-12-19-16)17(21)20-14-10-8-13(9-11-14)18(22)23-4-2/h5-12,15H,3-4H2,1-2H3,(H,20,21)
InChIKeyRQJAJNBEWTTYHP-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate

ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate (PubChem CID 2964289) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
PubChem CID2964289
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2ccccn2)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-15(24-16-7-5-6-12-19-16)17(21)20-14-10-8-13(9-11-14)18(22)23-4-2/h5-12,15H,3-4H2,1-2H3,(H,20,21)
InChIKeyRQJAJNBEWTTYHP-UHFFFAOYSA-N
XLogP3.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 949421
ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 123132769
(2R)-N-(4-chlorophenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 795640
ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
CID 23830213
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
N-(2,4-dimethylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 23743160
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate?
The IUPAC name of ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate (CID 2964289) is ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate.
What is the SMILES notation for ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate?
The canonical SMILES for ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2ccccn2)cc1.
What is the InChIKey of ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate?
The InChIKey is RQJAJNBEWTTYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-15(24-16-7-5-6-12-19-16)17(21)20-14-10-8-13(9-11-14)18(22)23-4-2/h5-12,15H,3-4H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate?
ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate has a molecular weight of 344.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate is sourced from PubChem (CID 2964289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).