ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C19H21NO7S — CID 7500939

IUPACethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc(C)c1CC
InChIInChI=1S/C19H21NO7S/c1-4-12-10(3)28-17(16(12)19(25)26-5-2)20-15(23)9-27-18(24)13-7-6-11(21)8-14(13)22/h6-8,21-22H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyDWHVNGQAQKGCLR-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.00
Rot. Bonds7

About ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 7500939) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID7500939
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Nameethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc(C)c1CC
InChIInChI=1S/C19H21NO7S/c1-4-12-10(3)28-17(16(12)19(25)26-5-2)20-15(23)9-27-18(24)13-7-6-11(21)8-14(13)22/h6-8,21-22H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyDWHVNGQAQKGCLR-UHFFFAOYSA-N
XLogP3.00
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385661
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477324
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 7500939) is ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(O)cc2O)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is DWHVNGQAQKGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-4-12-10(3)28-17(16(12)19(25)26-5-2)20-15(23)9-27-18(24)13-7-6-11(21)8-14(13)22/h6-8,21-22H,4-5,9H2,1-3H3,(H,20,23).
What are the key properties of ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 7500939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).