ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C14H20N2O3S — CID 3239603

IUPACethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)NC(C)CC
InChIInChI=1S/C14H20N2O3S/c1-4-10(3)16-12(17)9-20-13-11(7-6-8-15-13)14(18)19-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyUGHYPRBEMXEEBD-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.27
Rot. Bonds7

About ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3239603) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3239603
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nameethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)NC(C)CC
InChIInChI=1S/C14H20N2O3S/c1-4-10(3)16-12(17)9-20-13-11(7-6-8-15-13)14(18)19-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyUGHYPRBEMXEEBD-UHFFFAOYSA-N
XLogP2.27
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3239603) is ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SCC(=O)NC(C)CC.
What is the InChIKey of ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UGHYPRBEMXEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-10(3)16-12(17)9-20-13-11(7-6-8-15-13)14(18)19-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3239603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).