[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone

C13H14ClNOS — CID 67906545

IUPAC[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)c1cccn1CCCl
InChIInChI=1S/C13H14ClNOS/c1-2-10-5-9-17-13(10)12(16)11-4-3-7-15(11)8-6-14/h3-5,7,9H,2,6,8H2,1H3
InChIKeyZTJQCCLMVCQTAY-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.58
Rot. Bonds5

About [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone

[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone (PubChem CID 67906545) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone
PubChem CID67906545
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone
SMILESCCc1ccsc1C(=O)c1cccn1CCCl
InChIInChI=1S/C13H14ClNOS/c1-2-10-5-9-17-13(10)12(16)11-4-3-7-15(11)8-6-14/h3-5,7,9H,2,6,8H2,1H3
InChIKeyZTJQCCLMVCQTAY-UHFFFAOYSA-N
XLogP3.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.58
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 [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone?
The IUPAC name of [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone (CID 67906545) is [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone?
The canonical SMILES for [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone is CCc1ccsc1C(=O)c1cccn1CCCl.
What is the InChIKey of [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone?
The InChIKey is ZTJQCCLMVCQTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-2-10-5-9-17-13(10)12(16)11-4-3-7-15(11)8-6-14/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone?
[1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone has a molecular weight of 267.78 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethyl)pyrrol-2-yl]-(3-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 67906545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).