5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene

C20H18S2 — CID 134331958

IUPAC5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene
SMILESCc1cc2cc(CC(C)c3scc4ccccc34)ccc2s1
InChIInChI=1S/C20H18S2/c1-13(20-18-6-4-3-5-16(18)12-21-20)9-15-7-8-19-17(11-15)10-14(2)22-19/h3-8,10-13H,9H2,1-2H3
InChIKeyLNJQTWJLOOIXLT-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.77
Rot. Bonds3

About 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene

5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene (PubChem CID 134331958) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene
PubChem CID134331958
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene
SMILESCc1cc2cc(CC(C)c3scc4ccccc34)ccc2s1
InChIInChI=1S/C20H18S2/c1-13(20-18-6-4-3-5-16(18)12-21-20)9-15-7-8-19-17(11-15)10-14(2)22-19/h3-8,10-13H,9H2,1-2H3
InChIKeyLNJQTWJLOOIXLT-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene?
The IUPAC name of 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene (CID 134331958) is 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene?
The canonical SMILES for 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene is Cc1cc2cc(CC(C)c3scc4ccccc34)ccc2s1.
What is the InChIKey of 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene?
The InChIKey is LNJQTWJLOOIXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-13(20-18-6-4-3-5-16(18)12-21-20)9-15-7-8-19-17(11-15)10-14(2)22-19/h3-8,10-13H,9H2,1-2H3.
What are the key properties of 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene?
5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene has a molecular weight of 322.50 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-benzothiophen-1-yl)propyl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 134331958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).