ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate

C22H24N2O4S2 — CID 16572452

IUPACethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)sc(C)c1C
InChIInChI=1S/C22H24N2O4S2/c1-5-27-22(26)20-14(3)15(4)30-21(20)24-18(25)10-16-12-29-19(23-16)11-28-17-8-6-13(2)7-9-17/h6-9,12H,5,10-11H2,1-4H3,(H,24,25)
InChIKeySGZHUJMOSXAAFK-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.07
Rot. Bonds8

About ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 16572452) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID16572452
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)sc(C)c1C
InChIInChI=1S/C22H24N2O4S2/c1-5-27-22(26)20-14(3)15(4)30-21(20)24-18(25)10-16-12-29-19(23-16)11-28-17-8-6-13(2)7-9-17/h6-9,12H,5,10-11H2,1-4H3,(H,24,25)
InChIKeySGZHUJMOSXAAFK-UHFFFAOYSA-N
XLogP5.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 30758441
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
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 4-methyl-5-(methylcarbamoyl)-2-[[2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 34171843
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 17498942
N-(4-tert-butylphenyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 50753766
ethyl 2-[[5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43034553
N-(6-chloropyrazin-2-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 47090661
N-(5-bromo-2-pyridinyl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 55457546
N-[4-(dimethylamino)phenyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 112500932
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 16572684

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate (CID 16572452) is ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SGZHUJMOSXAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-5-27-22(26)20-14(3)15(4)30-21(20)24-18(25)10-16-12-29-19(23-16)11-28-17-8-6-13(2)7-9-17/h6-9,12H,5,10-11H2,1-4H3,(H,24,25).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).