diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C17H20N2O6S — CID 1246634

IUPACdiethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(C)noc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C17H20N2O6S/c1-6-23-16(21)11-8(3)13(17(22)24-7-2)26-15(11)18-14(20)12-9(4)19-25-10(12)5/h6-7H2,1-5H3,(H,18,20)
InChIKeyHZWDAJZHZVRHOF-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.27
Rot. Bonds6

About diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1246634) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1246634
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Namediethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(C)noc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C17H20N2O6S/c1-6-23-16(21)11-8(3)13(17(22)24-7-2)26-15(11)18-14(20)12-9(4)19-25-10(12)5/h6-7H2,1-5H3,(H,18,20)
InChIKeyHZWDAJZHZVRHOF-UHFFFAOYSA-N
XLogP3.27
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 1246634) is diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2c(C)noc2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HZWDAJZHZVRHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-6-23-16(21)11-8(3)13(17(22)24-7-2)26-15(11)18-14(20)12-9(4)19-25-10(12)5/h6-7H2,1-5H3,(H,18,20).
What are the key properties of diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1246634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).