[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C16H16N2O5S — CID 2612332

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O5S/c1-4-7-17-10(2)8-12(11(17)3)13(19)9-23-16(20)14-5-6-15(24-14)18(21)22/h4-6,8H,1,7,9H2,2-3H3
InChIKeyLBLPYJUMNZAAFT-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.30
Rot. Bonds7

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2612332) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2612332
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O5S/c1-4-7-17-10(2)8-12(11(17)3)13(19)9-23-16(20)14-5-6-15(24-14)18(21)22/h4-6,8H,1,7,9H2,2-3H3
InChIKeyLBLPYJUMNZAAFT-UHFFFAOYSA-N
XLogP3.30
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4024911
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7257857
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613688
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194012
[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860970
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40520204
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596757
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 5108243

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2612332) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is LBLPYJUMNZAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-4-7-17-10(2)8-12(11(17)3)13(19)9-23-16(20)14-5-6-15(24-14)18(21)22/h4-6,8H,1,7,9H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2612332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).