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

C14H16ClNOS — CID 43534625

IUPAC2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)c1cccs1
InChIInChI=1S/C14H16ClNOS/c1-9-7-12(13(17)8-15)10(2)16(9)11(3)14-5-4-6-18-14/h4-7,11H,8H2,1-3H3
InChIKeyXIIRLUUJWARWOH-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.20
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 43534625) 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-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
PubChem CID43534625
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)c1cccs1
InChIInChI=1S/C14H16ClNOS/c1-9-7-12(13(17)8-15)10(2)16(9)11(3)14-5-4-6-18-14/h4-7,11H,8H2,1-3H3
InChIKeyXIIRLUUJWARWOH-UHFFFAOYSA-N
XLogP4.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
CID 61478004
2-chloro-1-[1-[1-(furan-2-yl)propan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 61472311
2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114114248
[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone
CID 23331800
4-chloro-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
CID 114604040
4,5-dichloro-2-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]pyridazin-3-one
CID 8861949
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
1-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 7756679
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
CID 63957827
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
1-[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 7807264

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (CID 43534625) is 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1C(C)c1cccs1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The InChIKey is XIIRLUUJWARWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-9-7-12(13(17)8-15)10(2)16(9)11(3)14-5-4-6-18-14/h4-7,11H,8H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 281.81 g/mol, XLogP of 4.20, 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-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 43534625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).