7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene

C21H18S — CID 156520000

IUPAC7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene
SMILESCc1ccc(C2=CC=C(c3cccc4ccsc34)CC2)cc1
InChIInChI=1S/C21H18S/c1-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-4-2-3-19-13-14-22-21(19)20/h2-9,11,13-14H,10,12H2,1H3
InChIKeyUZKCJXJQDSHJJZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP6.47
Rot. Bonds2

About 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene

7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene (PubChem CID 156520000) has the molecular formula C21H18S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene.

Molecular Properties

Compound Name7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene
PubChem CID156520000
Molecular FormulaC21H18S
Molecular Weight302.44 g/mol
Exact Mass302.11
IUPAC Name7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene
SMILESCc1ccc(C2=CC=C(c3cccc4ccsc34)CC2)cc1
InChIInChI=1S/C21H18S/c1-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-4-2-3-19-13-14-22-21(19)20/h2-9,11,13-14H,10,12H2,1H3
InChIKeyUZKCJXJQDSHJJZ-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene?
The IUPAC name of 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene (CID 156520000) is 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene.
What is the SMILES notation for 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene?
The canonical SMILES for 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene is Cc1ccc(C2=CC=C(c3cccc4ccsc34)CC2)cc1.
What is the InChIKey of 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene?
The InChIKey is UZKCJXJQDSHJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18S/c1-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-4-2-3-19-13-14-22-21(19)20/h2-9,11,13-14H,10,12H2,1H3.
What are the key properties of 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene?
7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene has a molecular weight of 302.44 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-1-benzothiophene is sourced from PubChem (CID 156520000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).