[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C12H10BrNO3S — CID 2424772

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H10BrNO3S/c1-14-6-2-3-8(14)12(16)17-7-9(15)10-4-5-11(13)18-10/h2-6H,7H2,1H3
InChIKeyBCXARLJLMFWXFE-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.89
Rot. Bonds4

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2424772) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2424772
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H10BrNO3S/c1-14-6-2-3-8(14)12(16)17-7-9(15)10-4-5-11(13)18-10/h2-6H,7H2,1H3
InChIKeyBCXARLJLMFWXFE-UHFFFAOYSA-N
XLogP2.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629306
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] thiophene-2-carboxylate
CID 4203769
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2477918
2-(2-Methoxycarbonylpyrrol-1-yl)-3-thiophen-2-ylpropanoic acid
CID 54195315
Tert-butyl 1-(3-ethyl-5-formylthiophen-2-yl)pyrrole-2-carboxylate
CID 87676700
Tert-butyl 3-ethyl-1-(5-formylthiophen-2-yl)pyrrole-2-carboxylate
CID 87676701
Benzyl 1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]methyl]pyrrole-2-carboxylate
CID 90106446
(5-Methoxycarbonylthiophen-2-yl)methyl pyridine-2-carboxylate
CID 178608472
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-methylpyrrole-2-carboxylate
CID 4003005
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284507
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284508

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2424772) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is BCXARLJLMFWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-14-6-2-3-8(14)12(16)17-7-9(15)10-4-5-11(13)18-10/h2-6H,7H2,1H3.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 328.19 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2424772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).