ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate

C18H21NO4S — CID 112794458

IUPACethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(C)cc2)cc1C
InChIInChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(3)10-15(24-16)19-17(20)13(4)23-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyUBYUVSOHABJIAP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.95
Rot. Bonds6

About ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate

ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate (PubChem CID 112794458) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
PubChem CID112794458
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(C)cc2)cc1C
InChIInChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(3)10-15(24-16)19-17(20)13(4)23-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyUBYUVSOHABJIAP-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(difluoromethoxy)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4813440
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 3-methyl-5-[[(2R)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 40972106
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
(2R)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019889
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
ethyl 3-methyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]thiophene-2-carboxylate
CID 43423820
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51146239

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate (CID 112794458) is ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C(C)Oc2ccc(C)cc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate?
The InChIKey is UBYUVSOHABJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(3)10-15(24-16)19-17(20)13(4)23-14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3,(H,19,20).
What are the key properties of ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-(4-methylphenoxy)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 112794458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).