[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate

C19H17NO3S — CID 8006412

IUPAC[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(-n3cccc3)c2)s1
InChIInChI=1S/C19H17NO3S/c1-2-16-8-9-18(24-16)17(21)13-23-19(22)14-6-5-7-15(12-14)20-10-3-4-11-20/h3-12H,2,13H2,1H3
InChIKeyYFXCLCGJPJQFFK-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.14
Rot. Bonds6

About [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate

[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate (PubChem CID 8006412) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
PubChem CID8006412
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(-n3cccc3)c2)s1
InChIInChI=1S/C19H17NO3S/c1-2-16-8-9-18(24-16)17(21)13-23-19(22)14-6-5-7-15(12-14)20-10-3-4-11-20/h3-12H,2,13H2,1H3
InChIKeyYFXCLCGJPJQFFK-UHFFFAOYSA-N
XLogP4.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate (CID 8006412) is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate is CCc1ccc(C(=O)COC(=O)c2cccc(-n3cccc3)c2)s1.
What is the InChIKey of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The InChIKey is YFXCLCGJPJQFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-2-16-8-9-18(24-16)17(21)13-23-19(22)14-6-5-7-15(12-14)20-10-3-4-11-20/h3-12H,2,13H2,1H3.
What are the key properties of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate has a molecular weight of 339.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 8006412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).