[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C19H22N2O6S — CID 9385661

IUPAC[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)sc(C)c1CC
InChIInChI=1S/C19H22N2O6S/c1-5-13-11(4)28-17(16(13)19(25)26-6-2)21-15(23)9-27-18(24)14-7-12(8-20-14)10(3)22/h7-8,20H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyLUTPWRURZOITAA-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.12
Rot. Bonds8

About [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385661) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385661
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)sc(C)c1CC
InChIInChI=1S/C19H22N2O6S/c1-5-13-11(4)28-17(16(13)19(25)26-6-2)21-15(23)9-27-18(24)14-7-12(8-20-14)10(3)22/h7-8,20H,5-6,9H2,1-4H3,(H,21,23)
InChIKeyLUTPWRURZOITAA-UHFFFAOYSA-N
XLogP3.12
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-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
ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7500939
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] pyridine-2-carboxylate
CID 7477324
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 5031541
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 5139557
[2-[[(6S)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385745
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385661) is [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)sc(C)c1CC.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is LUTPWRURZOITAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-13-11(4)28-17(16(13)19(25)26-6-2)21-15(23)9-27-18(24)14-7-12(8-20-14)10(3)22/h7-8,20H,5-6,9H2,1-4H3,(H,21,23).
What are the key properties of [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).