4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H25N3O6S — CID 30012839

IUPAC4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1C(=O)OC
InChIInChI=1S/C21H25N3O6S/c1-4-14-17(20(27)29-3)13(2)18(22-14)21(28)30-12-16(25)23-7-9-24(10-8-23)19(26)15-6-5-11-31-15/h5-6,11,22H,4,7-10,12H2,1-3H3
InChIKeyUQZPVGOLBLDFKX-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.88
Rot. Bonds6

About 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 30012839) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID30012839
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1C(=O)OC
InChIInChI=1S/C21H25N3O6S/c1-4-14-17(20(27)29-3)13(2)18(22-14)21(28)30-12-16(25)23-7-9-24(10-8-23)19(26)15-6-5-11-31-15/h5-6,11,22H,4,7-10,12H2,1-3H3
InChIKeyUQZPVGOLBLDFKX-UHFFFAOYSA-N
XLogP1.88
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 30012839) is 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1C(=O)OC.
What is the InChIKey of 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UQZPVGOLBLDFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-14-17(20(27)29-3)13(2)18(22-14)21(28)30-12-16(25)23-7-9-24(10-8-23)19(26)15-6-5-11-31-15/h5-6,11,22H,4,7-10,12H2,1-3H3.
What are the key properties of 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 447.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 30012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).