[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

C21H26N2O6S2 — CID 55356370

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccs2)c(C)c1C
InChIInChI=1S/C21H26N2O6S2/c1-12-13(2)15(4)20(16(5)14(12)3)31(27,28)22-9-8-19(25)29-11-18(24)23-21(26)17-7-6-10-30-17/h6-7,10,22H,8-9,11H2,1-5H3,(H,23,24,26)
InChIKeyDDCLPNQCYNORDL-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.46
Rot. Bonds8

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (PubChem CID 55356370) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
PubChem CID55356370
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccs2)c(C)c1C
InChIInChI=1S/C21H26N2O6S2/c1-12-13(2)15(4)20(16(5)14(12)3)31(27,28)22-9-8-19(25)29-11-18(24)23-21(26)17-7-6-10-30-17/h6-7,10,22H,8-9,11H2,1-5H3,(H,23,24,26)
InChIKeyDDCLPNQCYNORDL-UHFFFAOYSA-N
XLogP2.46
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18267826
[2-(methylamino)-2-oxoethyl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828802
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508465
[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 2532976
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55467634
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 97003900
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012052
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320645
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 2468453
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 30197174

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate (CID 55356370) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)c2cccs2)c(C)c1C.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
The InChIKey is DDCLPNQCYNORDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-12-13(2)15(4)20(16(5)14(12)3)31(27,28)22-9-8-19(25)29-11-18(24)23-21(26)17-7-6-10-30-17/h6-7,10,22H,8-9,11H2,1-5H3,(H,23,24,26).
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate has a molecular weight of 466.58 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55356370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).