2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

C14H16ClNOS — CID 4962117

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1cccs1
InChIInChI=1S/C14H16ClNOS/c1-10-8-13(14(17)9-15)11(2)16(10)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyNKJXYLWJDFEUGM-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.83
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 4962117) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
PubChem CID4962117
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCc1cccs1
InChIInChI=1S/C14H16ClNOS/c1-10-8-13(14(17)9-15)11(2)16(10)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyNKJXYLWJDFEUGM-UHFFFAOYSA-N
XLogP3.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (CID 4962117) is 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CCc1cccs1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The InChIKey is NKJXYLWJDFEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-10-8-13(14(17)9-15)11(2)16(10)6-5-12-4-3-7-18-12/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 281.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 4962117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).