2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene

C20H22S — CID 134974266

IUPAC2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene
SMILESCc1c(Cc2ccccc2)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C20H22S/c1-14-17-13-16(20(2,3)4)10-11-18(17)21-19(14)12-15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyXTODNAWRDOPMBG-UHFFFAOYSA-N
MW294.46 g/mol
LogP6.10
Rot. Bonds2

About 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene

2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene (PubChem CID 134974266) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene
PubChem CID134974266
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene
SMILESCc1c(Cc2ccccc2)sc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C20H22S/c1-14-17-13-16(20(2,3)4)10-11-18(17)21-19(14)12-15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyXTODNAWRDOPMBG-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-benzyl-5-tert-butyl-3-methyl-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

Related Compounds

Dibenzothiophene
CID 3023
5-Methylbenzo[b]thiophene-2-boronic acid
CID 2794641
4,6-Dimethyldibenzothiophene
CID 71012
2-Methylbenzo(b)thiophene
CID 70952
3-Methylbenzo[b]thiophene
CID 73817
5-Methylbenzo(b)thiophene
CID 84346
2-(2-Naphthyl)-1-thiaindene
CID 253238
4-Iododibenzothiophene
CID 458353
Benzo(b)naphtho(2,3-d)thiophene
CID 9203
2-Methyl-dibenzothiophene
CID 35700
Dinaphtho(2,1-b:1',2'-d)thiophene
CID 67452
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene?
The IUPAC name of 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene (CID 134974266) is 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene?
The canonical SMILES for 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene is Cc1c(Cc2ccccc2)sc2ccc(C(C)(C)C)cc12.
What is the InChIKey of 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene?
The InChIKey is XTODNAWRDOPMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S/c1-14-17-13-16(20(2,3)4)10-11-18(17)21-19(14)12-15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene?
2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene has a molecular weight of 294.46 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-tert-butyl-3-methyl-1-benzothiophene is sourced from PubChem (CID 134974266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).