ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate

C20H23N3O3S — CID 135564012

IUPACethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(N2CCCC2)nc1SCC(N)=O
InChIInChI=1S/C20H23N3O3S/c1-2-26-20(25)18-15(14-8-4-3-5-9-14)12-17(23-10-6-7-11-23)22-19(18)27-13-16(21)24/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,24)
InChIKeyNFGLGTAJKMWXLI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate

ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 135564012) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID135564012
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(N2CCCC2)nc1SCC(N)=O
InChIInChI=1S/C20H23N3O3S/c1-2-26-20(25)18-15(14-8-4-3-5-9-14)12-17(23-10-6-7-11-23)22-19(18)27-13-16(21)24/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,24)
InChIKeyNFGLGTAJKMWXLI-UHFFFAOYSA-N
XLogP3.10
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate (CID 135564012) is ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cc(N2CCCC2)nc1SCC(N)=O.
What is the InChIKey of ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is NFGLGTAJKMWXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-26-20(25)18-15(14-8-4-3-5-9-14)12-17(23-10-6-7-11-23)22-19(18)27-13-16(21)24/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H2,21,24).
What are the key properties of ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate?
ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-2-oxoethyl)sulfanyl-4-phenyl-6-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 135564012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).