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

C21H22N2O4S — CID 2164137

IUPACethyl 4-ethyl-5-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)c1CC
InChIInChI=1S/C21H22N2O4S/c1-5-15-13(4)28-20(17(15)21(25)26-6-2)22-19(24)16-12(3)27-23-18(16)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3,(H,22,24)
InChIKeyICZZVLRRAWCUFQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.01
Rot. Bonds6

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

ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 2164137) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID2164137
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-ethyl-5-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)c1CC
InChIInChI=1S/C21H22N2O4S/c1-5-15-13(4)28-20(17(15)21(25)26-6-2)22-19(24)16-12(3)27-23-18(16)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3,(H,22,24)
InChIKeyICZZVLRRAWCUFQ-UHFFFAOYSA-N
XLogP5.01
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-cyanothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2522158
methyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1001041
Ethyl 5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 1748303
Methyl 2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 1222720
Ethyl 4-(3-methylphenyl)-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 1748344
Ethyl 4-(4-fluorophenyl)-2-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-3-thiophenecarboxylate
CID 2166324
Ethyl 2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5309829
Ethyl 2-{[5-(4-bromophenyl)isoxazol-3-yl]carbonylamino}-4,5-dimethylthiophene-3-carboxylate
CID 15988649
Ethyl 2-{[5-(2-methoxyphenyl)isoxazol-3-yl]carbonylamino}-4,5-dimethylthiophen e-3-carboxylate
CID 15988764
Ethyl 2-{[5-(4-fluorophenyl)isoxazol-3-yl]carbonylamino}-4-phenylthiophene-3-c arboxylate
CID 15988806
Methyl 3-{[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino}-2-thiophenecarboxylate
CID 896934
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2861907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 2164137) is ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-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)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is ICZZVLRRAWCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-15-13(4)28-20(17(15)21(25)26-6-2)22-19(24)16-12(3)27-23-18(16)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2164137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).