5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole

C19H17NO4S — CID 24761343

IUPAC5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2noc(C)c2C#Cc2ccsc2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4S/c1-12-15(6-5-13-7-8-25-11-13)18(20-24-12)14-9-16(21-2)19(23-4)17(10-14)22-3/h7-11H,1-4H3
InChIKeyAMGMWSVZHISWEC-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.14
Rot. Bonds4

About 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole

5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 24761343) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID24761343
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2noc(C)c2C#Cc2ccsc2)cc(OC)c1OC
InChIInChI=1S/C19H17NO4S/c1-12-15(6-5-13-7-8-25-11-13)18(20-24-12)14-9-16(21-2)19(23-4)17(10-14)22-3/h7-11H,1-4H3
InChIKeyAMGMWSVZHISWEC-UHFFFAOYSA-N
XLogP4.14
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 24761343) is 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2noc(C)c2C#Cc2ccsc2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is AMGMWSVZHISWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-15(6-5-13-7-8-25-11-13)18(20-24-12)14-9-16(21-2)19(23-4)17(10-14)22-3/h7-11H,1-4H3.
What are the key properties of 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 355.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-thiophen-3-ylethynyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 24761343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).