[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

C18H15NO5S2 — CID 18141871

IUPAC[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCS(=O)(=O)c1ccc(C(=O)COC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C18H15NO5S2/c1-26(22,23)14-6-4-13(5-7-14)16(20)12-24-18(21)17-15(8-11-25-17)19-9-2-3-10-19/h2-11H,12H2,1H3
InChIKeyRMSXDXFGFOJRIG-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.98
Rot. Bonds6

About [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate

[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 18141871) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID18141871
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCS(=O)(=O)c1ccc(C(=O)COC(=O)c2sccc2-n2cccc2)cc1
InChIInChI=1S/C18H15NO5S2/c1-26(22,23)14-6-4-13(5-7-14)16(20)12-24-18(21)17-15(8-11-25-17)19-9-2-3-10-19/h2-11H,12H2,1H3
InChIKeyRMSXDXFGFOJRIG-UHFFFAOYSA-N
XLogP2.98
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 46696946
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 46697210
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 24604414
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 17472242
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18170096

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate (CID 18141871) is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is CS(=O)(=O)c1ccc(C(=O)COC(=O)c2sccc2-n2cccc2)cc1.
What is the InChIKey of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is RMSXDXFGFOJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-26(22,23)14-6-4-13(5-7-14)16(20)12-24-18(21)17-15(8-11-25-17)19-9-2-3-10-19/h2-11H,12H2,1H3.
What are the key properties of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate?
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 18141871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).