2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H15N3O4S — CID 46681080

IUPAC2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3cccs3)cc(C(=O)OCCOc3ccc(C#N)cc3)c12
InChIInChI=1S/C21H15N3O4S/c1-13-19-16(11-17(18-3-2-10-29-18)23-20(19)28-24-13)21(25)27-9-8-26-15-6-4-14(12-22)5-7-15/h2-7,10-11H,8-9H2,1H3
InChIKeyGNHGZRTUURZRGY-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46681080) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46681080
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3cccs3)cc(C(=O)OCCOc3ccc(C#N)cc3)c12
InChIInChI=1S/C21H15N3O4S/c1-13-19-16(11-17(18-3-2-10-29-18)23-20(19)28-24-13)21(25)27-9-8-26-15-6-4-14(12-22)5-7-15/h2-7,10-11H,8-9H2,1H3
InChIKeyGNHGZRTUURZRGY-UHFFFAOYSA-N
XLogP4.37
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-cyanophenoxy)ethyl 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

(4-fluorophenyl) 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24592479
3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
CID 9317168
[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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680769
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681261
[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
[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
N-[(2R)-1-methoxypropan-2-yl]-3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 29418714
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 16581893
[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
3-methyl-6-thiophen-2-yl-N'-(3,4,5-trimethoxybenzoyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
CID 46665933

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46681080) is 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3cccs3)cc(C(=O)OCCOc3ccc(C#N)cc3)c12.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is GNHGZRTUURZRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-13-19-16(11-17(18-3-2-10-29-18)23-20(19)28-24-13)21(25)27-9-8-26-15-6-4-14(12-22)5-7-15/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46681080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).