[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium

C20H27N2O4S+ — CID 2108169

IUPAC[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[NH+](CC)CC
InChIInChI=1S/C20H26N2O4S/c1-5-22(6-2)12-17(23)21-19-18(20(24)26-7-3)16(13-27-19)14-8-10-15(25-4)11-9-14/h8-11,13H,5-7,12H2,1-4H3,(H,21,23)/p+1
InChIKeyZPOULSNULNSCJI-UHFFFAOYSA-O
MW391.51 g/mol
LogP2.46
Rot. Bonds9

About [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium

[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium (PubChem CID 2108169) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
PubChem CID2108169
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[NH+](CC)CC
InChIInChI=1S/C20H26N2O4S/c1-5-22(6-2)12-17(23)21-19-18(20(24)26-7-3)16(13-27-19)14-8-10-15(25-4)11-9-14/h8-11,13H,5-7,12H2,1-4H3,(H,21,23)/p+1
InChIKeyZPOULSNULNSCJI-UHFFFAOYSA-O
XLogP2.46
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium with MolForge

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Related Compounds

ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
methyl 2-(butanoylamino)-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241721
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55569014
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 4-(4-methoxyphenyl)-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 24556857
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
ethyl 4-(4-methoxyphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188444

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium (CID 2108169) is [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C[NH+](CC)CC.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium?
The InChIKey is ZPOULSNULNSCJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-5-22(6-2)12-17(23)21-19-18(20(24)26-7-3)16(13-27-19)14-8-10-15(25-4)11-9-14/h8-11,13H,5-7,12H2,1-4H3,(H,21,23)/p+1.
What are the key properties of [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium?
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium has a molecular weight of 391.51 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 2108169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).