ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate

C22H23N3O5S — CID 1291611

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H23N3O5S/c1-6-29-22(28)15-12(2)18(21(27)25(4)5)31-20(15)23-19(26)16-13(3)30-24-17(16)14-10-8-7-9-11-14/h7-11H,6H2,1-5H3,(H,23,26)
InChIKeyLKVJAASHVTYDGY-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.15
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1291611) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1291611
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H23N3O5S/c1-6-29-22(28)15-12(2)18(21(27)25(4)5)31-20(15)23-19(26)16-13(3)30-24-17(16)14-10-8-7-9-11-14/h7-11H,6H2,1-5H3,(H,23,26)
InChIKeyLKVJAASHVTYDGY-UHFFFAOYSA-N
XLogP4.15
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 1291611) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is LKVJAASHVTYDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-6-29-22(28)15-12(2)18(21(27)25(4)5)31-20(15)23-19(26)16-13(3)30-24-17(16)14-10-8-7-9-11-14/h7-11H,6H2,1-5H3,(H,23,26).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1291611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).