ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C22H29NO4S — CID 7703410

IUPACethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc(C)c1CC
InChIInChI=1S/C22H29NO4S/c1-7-17-14(3)28-20(19(17)21(25)26-8-2)23-18(24)13-27-16-11-9-15(10-12-16)22(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24)
InChIKeyLAJQTMMEOHUIQN-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.11
Rot. Bonds7

About ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 7703410) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID7703410
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Nameethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc(C)c1CC
InChIInChI=1S/C22H29NO4S/c1-7-17-14(3)28-20(19(17)21(25)26-8-2)23-18(24)13-27-16-11-9-15(10-12-16)22(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24)
InChIKeyLAJQTMMEOHUIQN-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55313127
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
ethyl 4-ethyl-5-methyl-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4220295
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 7703410) is ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is LAJQTMMEOHUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-7-17-14(3)28-20(19(17)21(25)26-8-2)23-18(24)13-27-16-11-9-15(10-12-16)22(4,5)6/h9-12H,7-8,13H2,1-6H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 7703410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).