ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate

C20H19FN2O5S — CID 19491724

IUPACethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)sc(C(C)=O)c1C
InChIInChI=1S/C20H19FN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)15-9-14(23-28-15)12-5-7-13(21)8-6-12/h5-8,15H,4,9H2,1-3H3,(H,22,25)
InChIKeyIYRCFIPNBQGCBX-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.71
Rot. Bonds6

About ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19491724) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19491724
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Nameethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)sc(C(C)=O)c1C
InChIInChI=1S/C20H19FN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)15-9-14(23-28-15)12-5-7-13(21)8-6-12/h5-8,15H,4,9H2,1-3H3,(H,22,25)
InChIKeyIYRCFIPNBQGCBX-UHFFFAOYSA-N
XLogP3.71
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19491458
propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19491731
N-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491661
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
ethyl 2-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19495511
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
ethyl 5-acetyl-2-[(2-chloro-4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 6465136
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19491724) is ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(c3ccc(F)cc3)=NO2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is IYRCFIPNBQGCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)15-9-14(23-28-15)12-5-7-13(21)8-6-12/h5-8,15H,4,9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19491724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).