[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate

C11H8ClNO3S — CID 2474001

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1
InChIInChI=1S/C11H8ClNO3S/c12-10-4-3-9(17-10)11(15)16-6-8(14)7-2-1-5-13-7/h1-5,13H,6H2
InChIKeyUREFXBIJJUBMSM-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.77
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 2474001) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
PubChem CID2474001
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1
InChIInChI=1S/C11H8ClNO3S/c12-10-4-3-9(17-10)11(15)16-6-8(14)7-2-1-5-13-7/h1-5,13H,6H2
InChIKeyUREFXBIJJUBMSM-UHFFFAOYSA-N
XLogP2.77
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 4848682
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 3308150
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496947
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 8024917
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(1-methylpyrrol-2-yl)prop-2-enoate
CID 8890820
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] thiophene-2-carboxylate
CID 4203769
(4-chloro-1H-pyrrol-2-yl)-(2-thiophen-2-ylmorpholin-4-yl)methanone
CID 132282988
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 9505839
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 24456285
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate
CID 3648001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate (CID 2474001) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate is O=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is UREFXBIJJUBMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-10-4-3-9(17-10)11(15)16-6-8(14)7-2-1-5-13-7/h1-5,13H,6H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 269.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 2474001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).