(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C22H20N2O3S — CID 7175460

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3coc(-c4cccs4)n3)c2C)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-6-8-18(9-7-14)24-15(2)11-19(16(24)3)22(25)27-13-17-12-26-21(23-17)20-5-4-10-28-20/h4-12H,13H2,1-3H3
InChIKeyYFPOWNJGSQSFTK-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.48
Rot. Bonds5

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175460) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175460
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3coc(-c4cccs4)n3)c2C)cc1
InChIInChI=1S/C22H20N2O3S/c1-14-6-8-18(9-7-14)24-15(2)11-19(16(24)3)22(25)27-13-17-12-26-21(23-17)20-5-4-10-28-20/h4-12H,13H2,1-3H3
InChIKeyYFPOWNJGSQSFTK-UHFFFAOYSA-N
XLogP5.48
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
CID 18169724
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 18292589
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 7720920
imidazo[1,2-a]pyridin-2-ylmethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7173026
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 41425118
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
CID 7669328
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7146562
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 9292901
(4-oxo-4-thiophen-2-ylbutyl) 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175446
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618160
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 55530663

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175460) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCc3coc(-c4cccs4)n3)c2C)cc1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is YFPOWNJGSQSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14-6-8-18(9-7-14)24-15(2)11-19(16(24)3)22(25)27-13-17-12-26-21(23-17)20-5-4-10-28-20/h4-12H,13H2,1-3H3.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).