dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate

C20H18N2O6S — CID 1358551

IUPACdimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C(=O)OC)c1C
InChIInChI=1S/C20H18N2O6S/c1-10-13(19(24)26-3)18(29-16(10)20(25)27-4)21-17(23)14-11(2)28-22-15(14)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,21,23)
InChIKeyMZZOEQQSYUWWRU-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.85
Rot. Bonds5

About dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 1358551) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID1358551
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Namedimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C(=O)OC)c1C
InChIInChI=1S/C20H18N2O6S/c1-10-13(19(24)26-3)18(29-16(10)20(25)27-4)21-17(23)14-11(2)28-22-15(14)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,21,23)
InChIKeyMZZOEQQSYUWWRU-UHFFFAOYSA-N
XLogP3.85
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 1358551) is dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is MZZOEQQSYUWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-10-13(19(24)26-3)18(29-16(10)20(25)27-4)21-17(23)14-11(2)28-22-15(14)12-8-6-5-7-9-12/h5-9H,1-4H3,(H,21,23).
What are the key properties of dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 414.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1358551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).