[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate

C18H22N2O3S — CID 2413185

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C
InChIInChI=1S/C18H22N2O3S/c1-4-20(13(2)3)15-9-7-14(8-10-15)19-17(21)12-23-18(22)16-6-5-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21)
InChIKeyKCIZIVNDQRHGSD-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.78
Rot. Bonds7

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2413185) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2413185
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C
InChIInChI=1S/C18H22N2O3S/c1-4-20(13(2)3)15-9-7-14(8-10-15)19-17(21)12-23-18(22)16-6-5-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21)
InChIKeyKCIZIVNDQRHGSD-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2379693
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432753
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[1-[4-(Dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 3481272
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 4275413
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4606346

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate (CID 2413185) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate is CCN(c1ccc(NC(=O)COC(=O)c2cccs2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is KCIZIVNDQRHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-20(13(2)3)15-9-7-14(8-10-15)19-17(21)12-23-18(22)16-6-5-11-24-16/h5-11,13H,4,12H2,1-3H3,(H,19,21).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2413185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).