[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H18N2O4S — CID 2551437

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C17H18N2O4S/c1-9-14(11(3)20)10(2)19-15(9)13(21)8-23-17(22)12-6-5-7-18-16(12)24-4/h5-7,19H,8H2,1-4H3
InChIKeyZHKCHZQKONKBPT-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.99
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2551437) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2551437
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C17H18N2O4S/c1-9-14(11(3)20)10(2)19-15(9)13(21)8-23-17(22)12-6-5-7-18-16(12)24-4/h5-7,19H,8H2,1-4H3
InChIKeyZHKCHZQKONKBPT-UHFFFAOYSA-N
XLogP2.99
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2535430
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2571237
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2699742
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3424520
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2390784
2-(2,5-Dimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrol-3-yl)-2-oxoethyl 2-(methylthio)nicotinate
CID 3918060
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764933
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2392043
ethyl 2,4-dimethyl-5-[2-(3-phenylsulfanylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 2445171
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2535289
2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2699719

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2551437) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZHKCHZQKONKBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-9-14(11(3)20)10(2)19-15(9)13(21)8-23-17(22)12-6-5-7-18-16(12)24-4/h5-7,19H,8H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2551437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).