[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C22H29NO4S — CID 40955255

IUPAC[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO4S/c1-11-13(3)28-20(23-14(4)24)18(11)21(26)27-12(2)19(25)22-8-15-5-16(9-22)7-17(6-15)10-22/h12,15-17H,5-10H2,1-4H3,(H,23,24)/t12-,15?,16?,17?,22?/m0/s1
InChIKeyXFQYMRNCZBUERV-XFVVDRBPSA-N
MW403.54 g/mol
LogP4.65
Rot. Bonds5

About [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 40955255) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID40955255
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO4S/c1-11-13(3)28-20(23-14(4)24)18(11)21(26)27-12(2)19(25)22-8-15-5-16(9-22)7-17(6-15)10-22/h12,15-17H,5-10H2,1-4H3,(H,23,24)/t12-,15?,16?,17?,22?/m0/s1
InChIKeyXFQYMRNCZBUERV-XFVVDRBPSA-N
XLogP4.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634644
[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3941518
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8750031
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634691
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634694
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634695
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17421417

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 40955255) is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XFQYMRNCZBUERV-XFVVDRBPSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-11-13(3)28-20(23-14(4)24)18(11)21(26)27-12(2)19(25)22-8-15-5-16(9-22)7-17(6-15)10-22/h12,15-17H,5-10H2,1-4H3,(H,23,24)/t12-,15?,16?,17?,22?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 40955255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).