[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C20H24N2O6S2 — CID 16572280

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C20H24N2O6S2/c1-13-4-7-17(8-5-13)30(26,27)22-14(2)20(25)28-12-18(24)19-9-6-16(29-19)10-11-21-15(3)23/h4-9,14,22H,10-12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyIOOHIOJTTPNSQB-AWEZNQCLSA-N
MW452.55 g/mol
LogP1.83
Rot. Bonds10

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16572280) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16572280
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C20H24N2O6S2/c1-13-4-7-17(8-5-13)30(26,27)22-14(2)20(25)28-12-18(24)19-9-6-16(29-19)10-11-21-15(3)23/h4-9,14,22H,10-12H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyIOOHIOJTTPNSQB-AWEZNQCLSA-N
XLogP1.83
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843793
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55448496
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 30036270
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 24526591

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16572280) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is CC(=O)NCCc1ccc(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is IOOHIOJTTPNSQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-13-4-7-17(8-5-13)30(26,27)22-14(2)20(25)28-12-18(24)19-9-6-16(29-19)10-11-21-15(3)23/h4-9,14,22H,10-12H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 452.55 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16572280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).