[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

C19H22N2O6S2 — CID 55448764

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C19H22N2O6S2/c1-12-4-7-16(8-5-12)29(25,26)21-11-18(23)27-13(2)19(24)17-9-6-15(28-17)10-20-14(3)22/h4-9,13,21H,10-11H2,1-3H3,(H,20,22)
InChIKeyQCGYKKBBGBHUHC-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.79
Rot. Bonds9

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 55448764) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID55448764
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C19H22N2O6S2/c1-12-4-7-16(8-5-12)29(25,26)21-11-18(23)27-13(2)19(24)17-9-6-15(28-17)10-20-14(3)22/h4-9,13,21H,10-11H2,1-3H3,(H,20,22)
InChIKeyQCGYKKBBGBHUHC-UHFFFAOYSA-N
XLogP1.79
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55449881
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55448911
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925134
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 43034437
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 8643953
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 30036270
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925115

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 55448764) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is CC(=O)NCc1ccc(C(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QCGYKKBBGBHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-12-4-7-16(8-5-12)29(25,26)21-11-18(23)27-13(2)19(24)17-9-6-15(28-17)10-20-14(3)22/h4-9,13,21H,10-11H2,1-3H3,(H,20,22).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 438.53 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55448764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).