[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate

C22H22N2O4S2 — CID 34844560

IUPAC[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate
SMILESCCN(CC(=O)NCc1cccs1)C(=O)COC(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H22N2O4S2/c1-2-24(14-20(25)23-13-17-9-6-12-29-17)21(26)15-28-22(27)19-11-10-18(30-19)16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25)
InChIKeyOOTNEQHIEYILHL-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.80
Rot. Bonds9

About [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate

[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate (PubChem CID 34844560) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate
PubChem CID34844560
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate
SMILESCCN(CC(=O)NCc1cccs1)C(=O)COC(=O)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H22N2O4S2/c1-2-24(14-20(25)23-13-17-9-6-12-29-17)21(26)15-28-22(27)19-11-10-18(30-19)16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25)
InChIKeyOOTNEQHIEYILHL-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 9014733
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CID 8960885
N-ethyl-2-naphthalen-1-yl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8960860
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenoxybutanamide
CID 25163550
[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 31766267
2-[ethyl-[2-(2-nitrophenoxy)acetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8960861
[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 43051168
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,2-diphenylacetamide
CID 4782981
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 9006489
2-[ethyl-[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 55835867
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8908059
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-9H-xanthene-9-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate?
The IUPAC name of [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate (CID 34844560) is [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate?
The canonical SMILES for [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate is CCN(CC(=O)NCc1cccs1)C(=O)COC(=O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate?
The InChIKey is OOTNEQHIEYILHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-2-24(14-20(25)23-13-17-9-6-12-29-17)21(26)15-28-22(27)19-11-10-18(30-19)16-7-4-3-5-8-16/h3-12H,2,13-15H2,1H3,(H,23,25).
What are the key properties of [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate?
[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 34844560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).