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

C13H14ClNOS — CID 3799795

IUPAC2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1Cc1cccs1
InChIInChI=1S/C13H14ClNOS/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3
InChIKeyCPDDUFJLWYZATK-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.64
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 3799795) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID3799795
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1Cc1cccs1
InChIInChI=1S/C13H14ClNOS/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3
InChIKeyCPDDUFJLWYZATK-UHFFFAOYSA-N
XLogP3.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.64
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-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (CID 3799795) is 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1Cc1cccs1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is CPDDUFJLWYZATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 267.78 g/mol, XLogP of 3.64, 4 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-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 3799795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).