3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one

C26H21NOS — CID 66883598

IUPAC3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3cc4ccccc4s3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C26H21NOS/c1-17-11-12-21(18(2)13-17)16-27-23(14-19-7-3-5-9-22(19)26(27)28)25-15-20-8-4-6-10-24(20)29-25/h3-15H,16H2,1-2H3
InChIKeyHUKYCJNIPWOKLD-UHFFFAOYSA-N
MW395.53 g/mol
LogP6.55
Rot. Bonds3

About 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one

3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one (PubChem CID 66883598) has the molecular formula C26H21NOS and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one
PubChem CID66883598
Molecular FormulaC26H21NOS
Molecular Weight395.53 g/mol
Exact Mass395.13
IUPAC Name3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3cc4ccccc4s3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C26H21NOS/c1-17-11-12-21(18(2)13-17)16-27-23(14-19-7-3-5-9-22(19)26(27)28)25-15-20-8-4-6-10-24(20)29-25/h3-15H,16H2,1-2H3
InChIKeyHUKYCJNIPWOKLD-UHFFFAOYSA-N
XLogP6.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one (CID 66883598) is 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one is Cc1ccc(Cn2c(-c3cc4ccccc4s3)cc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one?
The InChIKey is HUKYCJNIPWOKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NOS/c1-17-11-12-21(18(2)13-17)16-27-23(14-19-7-3-5-9-22(19)26(27)28)25-15-20-8-4-6-10-24(20)29-25/h3-15H,16H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one?
3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one has a molecular weight of 395.53 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-2-[(2,4-dimethylphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 66883598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).