[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C18H22N2O6S2 — CID 4043608

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H22N2O6S2/c1-2-25-14-5-7-16(8-6-14)28(23,24)20-10-9-18(22)26-13-17(21)19-12-15-4-3-11-27-15/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,19,21)
InChIKeyCFDGTTRIIHSTAG-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.67
Rot. Bonds11

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 4043608) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID4043608
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H22N2O6S2/c1-2-25-14-5-7-16(8-6-14)28(23,24)20-10-9-18(22)26-13-17(21)19-12-15-4-3-11-27-15/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,19,21)
InChIKeyCFDGTTRIIHSTAG-UHFFFAOYSA-N
XLogP1.67
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2550720
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3948557
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3319367
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 4043608) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is CFDGTTRIIHSTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-2-25-14-5-7-16(8-6-14)28(23,24)20-10-9-18(22)26-13-17(21)19-12-15-4-3-11-27-15/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 426.52 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4043608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).