ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C20H22N2O5S — CID 19491458

IUPACethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3ccc(OC)cc3)=NO2)sc(C)c1C
InChIInChI=1S/C20H22N2O5S/c1-5-26-20(24)17-11(2)12(3)28-19(17)21-18(23)16-10-15(22-27-16)13-6-8-14(25-4)9-7-13/h6-9,16H,5,10H2,1-4H3,(H,21,23)
InChIKeyYSXCKMLSBCYLLV-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19491458) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19491458
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(c3ccc(OC)cc3)=NO2)sc(C)c1C
InChIInChI=1S/C20H22N2O5S/c1-5-26-20(24)17-11(2)12(3)28-19(17)21-18(23)16-10-15(22-27-16)13-6-8-14(25-4)9-7-13/h6-9,16H,5,10H2,1-4H3,(H,21,23)
InChIKeyYSXCKMLSBCYLLV-UHFFFAOYSA-N
XLogP3.68
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19491724
(5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089716
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
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-(5-chloro-2-pyridinyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491412
3-(4-methoxyphenyl)-N-(4-methyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133393
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503534
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
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
3-(4-methoxyphenyl)-N-(1-methylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491575
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19491458) is ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(c3ccc(OC)cc3)=NO2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YSXCKMLSBCYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-5-26-20(24)17-11(2)12(3)28-19(17)21-18(23)16-10-15(22-27-16)13-6-8-14(25-4)9-7-13/h6-9,16H,5,10H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19491458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).