5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene

C22H21ClS — CID 168861302

IUPAC5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene
SMILESCCCCCc1ccc(C#Cc2sc3ccc(Cl)cc3c2C)cc1
InChIInChI=1S/C22H21ClS/c1-3-4-5-6-17-7-9-18(10-8-17)11-13-21-16(2)20-15-19(23)12-14-22(20)24-21/h7-10,12,14-15H,3-6H2,1-2H3
InChIKeyLYGJSJAWPYYNJO-UHFFFAOYSA-N
MW352.93 g/mol
LogP7.00
Rot. Bonds4

About 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene

5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene (PubChem CID 168861302) has the molecular formula C22H21ClS and a molecular weight of 352.93 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene
PubChem CID168861302
Molecular FormulaC22H21ClS
Molecular Weight352.93 g/mol
Exact Mass352.11
IUPAC Name5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene
SMILESCCCCCc1ccc(C#Cc2sc3ccc(Cl)cc3c2C)cc1
InChIInChI=1S/C22H21ClS/c1-3-4-5-6-17-7-9-18(10-8-17)11-13-21-16(2)20-15-19(23)12-14-22(20)24-21/h7-10,12,14-15H,3-6H2,1-2H3
InChIKeyLYGJSJAWPYYNJO-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.93
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene?
The IUPAC name of 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene (CID 168861302) is 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene.
What is the SMILES notation for 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene?
The canonical SMILES for 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene is CCCCCc1ccc(C#Cc2sc3ccc(Cl)cc3c2C)cc1.
What is the InChIKey of 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene?
The InChIKey is LYGJSJAWPYYNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClS/c1-3-4-5-6-17-7-9-18(10-8-17)11-13-21-16(2)20-15-19(23)12-14-22(20)24-21/h7-10,12,14-15H,3-6H2,1-2H3.
What are the key properties of 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene?
5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene has a molecular weight of 352.93 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-[2-(4-pentylphenyl)ethynyl]-1-benzothiophene is sourced from PubChem (CID 168861302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).