[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C21H20N2O5S — CID 46697210

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)c1sccc1-n1cccc1)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-27-19(25)14-23(16-8-4-3-5-9-16)18(24)15-28-21(26)20-17(10-13-29-20)22-11-6-7-12-22/h3-13H,2,14-15H2,1H3
InChIKeyFSZUJMBRGXBBRQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.29
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 46697210) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID46697210
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)c1sccc1-n1cccc1)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-27-19(25)14-23(16-8-4-3-5-9-16)18(24)15-28-21(26)20-17(10-13-29-20)22-11-6-7-12-22/h3-13H,2,14-15H2,1H3
InChIKeyFSZUJMBRGXBBRQ-UHFFFAOYSA-N
XLogP3.29
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818335
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42976059
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 33417738
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643782
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55324833
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999838
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 17472242
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306615
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42976139
ethyl 2-(N-[2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]anilino)acetate
CID 55445563

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 46697210) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is CCOC(=O)CN(C(=O)COC(=O)c1sccc1-n1cccc1)c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is FSZUJMBRGXBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-27-19(25)14-23(16-8-4-3-5-9-16)18(24)15-28-21(26)20-17(10-13-29-20)22-11-6-7-12-22/h3-13H,2,14-15H2,1H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 46697210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).