ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H21FN2O4S2 — CID 30758441

IUPACethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(F)cc3)n2)sc(C)c1C
InChIInChI=1S/C21H21FN2O4S2/c1-4-27-21(26)19-12(2)13(3)30-20(19)24-17(25)9-15-11-29-18(23-15)10-28-16-7-5-14(22)6-8-16/h5-8,11H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyWRTSQSAZKANQIY-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 30758441) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID30758441
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Nameethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(F)cc3)n2)sc(C)c1C
InChIInChI=1S/C21H21FN2O4S2/c1-4-27-21(26)19-12(2)13(3)30-20(19)24-17(25)9-15-11-29-18(23-15)10-28-16-7-5-14(22)6-8-16/h5-8,11H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyWRTSQSAZKANQIY-UHFFFAOYSA-N
XLogP4.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 16572452
ethyl 4-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 27285649
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
ethyl 2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265344
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24616243
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
N-(3-fluoro-4-methylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 25488180
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 18145151
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 18272289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 30758441) is ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(F)cc3)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WRTSQSAZKANQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-4-27-21(26)19-12(2)13(3)30-20(19)24-17(25)9-15-11-29-18(23-15)10-28-16-7-5-14(22)6-8-16/h5-8,11H,4,9-10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 30758441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).