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

C20H24N2O6S2 — CID 2122090

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C20H24N2O6S2/c1-12-18(14(3)23)13(2)21-19(12)16(24)11-28-20(25)15-6-8-22(9-7-15)30(26,27)17-5-4-10-29-17/h4-5,10,15,21H,6-9,11H2,1-3H3
InChIKeyFRFYFTQFVDXPDQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.72
Rot. Bonds7

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

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2122090) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2122090
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C20H24N2O6S2/c1-12-18(14(3)23)13(2)21-19(12)16(24)11-28-20(25)15-6-8-22(9-7-15)30(26,27)17-5-4-10-29-17/h4-5,10,15,21H,6-9,11H2,1-3H3
InChIKeyFRFYFTQFVDXPDQ-UHFFFAOYSA-N
XLogP2.72
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2122090) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is FRFYFTQFVDXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-12-18(14(3)23)13(2)21-19(12)16(24)11-28-20(25)15-6-8-22(9-7-15)30(26,27)17-5-4-10-29-17/h4-5,10,15,21H,6-9,11H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2122090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).