2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C14H15Cl2NOS — CID 61472928

IUPAC2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)c1ccc(Cl)s1
InChIInChI=1S/C14H15Cl2NOS/c1-8-6-11(12(18)7-15)9(2)17(8)10(3)13-4-5-14(16)19-13/h4-6,10H,7H2,1-3H3
InChIKeyIZJSKFRCCRKNIE-UHFFFAOYSA-N
MW316.25 g/mol
LogP4.85
Rot. Bonds4

About 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 61472928) has the molecular formula C14H15Cl2NOS and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID61472928
Molecular FormulaC14H15Cl2NOS
Molecular Weight316.25 g/mol
Exact Mass315.03
IUPAC Name2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C(C)c1ccc(Cl)s1
InChIInChI=1S/C14H15Cl2NOS/c1-8-6-11(12(18)7-15)9(2)17(8)10(3)13-4-5-14(16)19-13/h4-6,10H,7H2,1-3H3
InChIKeyIZJSKFRCCRKNIE-UHFFFAOYSA-N
XLogP4.85
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.85
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-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 61472928) is 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1C(C)c1ccc(Cl)s1.
What is the InChIKey of 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is IZJSKFRCCRKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NOS/c1-8-6-11(12(18)7-15)9(2)17(8)10(3)13-4-5-14(16)19-13/h4-6,10H,7H2,1-3H3.
What are the key properties of 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 316.25 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[1-(5-chlorothiophen-2-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 61472928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).