[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C17H20N2O4S — CID 8939142

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2sc(C)nc2C)c1C
InChIInChI=1S/C17H20N2O4S/c1-7-13(10(4)20)8(2)19-14(7)15(21)11(5)23-17(22)16-9(3)18-12(6)24-16/h11,19H,1-6H3/t11-/m0/s1
InChIKeyHWUPVKCPOWAFLI-NSHDSACASA-N
MW348.42 g/mol
LogP3.34
Rot. Bonds5

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 8939142) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID8939142
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2sc(C)nc2C)c1C
InChIInChI=1S/C17H20N2O4S/c1-7-13(10(4)20)8(2)19-14(7)15(21)11(5)23-17(22)16-9(3)18-12(6)24-16/h11,19H,1-6H3/t11-/m0/s1
InChIKeyHWUPVKCPOWAFLI-NSHDSACASA-N
XLogP3.34
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8618502
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8750031
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 17395005
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463268
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 8744213
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
CID 97065039
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[(2R)-1-oxo-1-phenylpropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41188401

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 8939142) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2sc(C)nc2C)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is HWUPVKCPOWAFLI-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-7-13(10(4)20)8(2)19-14(7)15(21)11(5)23-17(22)16-9(3)18-12(6)24-16/h11,19H,1-6H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8939142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).