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2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H16BrNO5S — CID 2659364

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)s2)c1C
InChIInChI=1S/C16H16BrNO5S/c1-4-22-15(20)13-8(2)14(18-9(13)3)16(21)23-7-10(19)11-5-6-12(17)24-11/h5-6,18H,4,7H2,1-3H3
InChIKeyQATLETIIZLZOIT-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.67
Rot. Bonds6

About 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2659364) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2659364
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)s2)c1C
InChIInChI=1S/C16H16BrNO5S/c1-4-22-15(20)13-8(2)14(18-9(13)3)16(21)23-7-10(19)11-5-6-12(17)24-11/h5-6,18H,4,7H2,1-3H3
InChIKeyQATLETIIZLZOIT-UHFFFAOYSA-N
XLogP3.67
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2659364) is 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc(Br)s2)c1C.
What is the InChIKey of 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is QATLETIIZLZOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-4-22-15(20)13-8(2)14(18-9(13)3)16(21)23-7-10(19)11-5-6-12(17)24-11/h5-6,18H,4,7H2,1-3H3.
What are the key properties of 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 414.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2659364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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