[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H21N3O6S — CID 16581844

IUPAC[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(-c2cccs2)nc2onc(C)c12
InChIInChI=1S/C23H21N3O6S/c1-5-30-23(29)20-12(3)24-11(2)19(20)16(27)10-31-22(28)14-9-15(17-7-6-8-33-17)25-21-18(14)13(4)26-32-21/h6-9,24H,5,10H2,1-4H3
InChIKeyKBZRDVYNXJBGNU-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.42
Rot. Bonds7

About [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 16581844) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID16581844
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(-c2cccs2)nc2onc(C)c12
InChIInChI=1S/C23H21N3O6S/c1-5-30-23(29)20-12(3)24-11(2)19(20)16(27)10-31-22(28)14-9-15(17-7-6-8-33-17)25-21-18(14)13(4)26-32-21/h6-9,24H,5,10H2,1-4H3
InChIKeyKBZRDVYNXJBGNU-UHFFFAOYSA-N
XLogP4.42
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 26209337
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24600018
[2-(4-acetamidophenyl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680916
ethyl N-[(3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]carbamate
CID 46808868
3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 9317168
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680769
(4-fluorophenyl) 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24592479
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681157
2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681080
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
N-ethyl-N-(4-fluorophenyl)-3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24596980
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 16581844) is [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(-c2cccs2)nc2onc(C)c12.
What is the InChIKey of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is KBZRDVYNXJBGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-5-30-23(29)20-12(3)24-11(2)19(20)16(27)10-31-22(28)14-9-15(17-7-6-8-33-17)25-21-18(14)13(4)26-32-21/h6-9,24H,5,10H2,1-4H3.
What are the key properties of [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 16581844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).