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

C16H16N2O6S — CID 8744213

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O6S/c1-7-13(9(3)19)8(2)17-14(7)15(20)10(4)24-16(21)11-5-6-12(25-11)18(22)23/h5-6,10,17H,1-4H3/t10-/m1/s1
InChIKeyFPRPDGIWFALJCC-SNVBAGLBSA-N
MW364.38 g/mol
LogP3.23
Rot. Bonds6

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

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 8744213) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID8744213
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O6S/c1-7-13(9(3)19)8(2)17-14(7)15(20)10(4)24-16(21)11-5-6-12(25-11)18(22)23/h5-6,10,17H,1-4H3/t10-/m1/s1
InChIKeyFPRPDGIWFALJCC-SNVBAGLBSA-N
XLogP3.23
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9364382
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
[(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
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8750031
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8941932
[(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
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate (CID 8744213) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FPRPDGIWFALJCC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-7-13(9(3)19)8(2)17-14(7)15(20)10(4)24-16(21)11-5-6-12(25-11)18(22)23/h5-6,10,17H,1-4H3/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 8744213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).