3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one

C17H16N2OS — CID 62842429

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NC2CCCc3sccc32)cc2ccccc12
InChIInChI=1S/C17H16N2OS/c20-17-12-5-2-1-4-11(12)10-16(19-17)18-14-6-3-7-15-13(14)8-9-21-15/h1-2,4-5,8-10,14H,3,6-7H2,(H2,18,19,20)
InChIKeyJPBNEHWBGFWFFQ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.08
Rot. Bonds2

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one (PubChem CID 62842429) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one
PubChem CID62842429
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NC2CCCc3sccc32)cc2ccccc12
InChIInChI=1S/C17H16N2OS/c20-17-12-5-2-1-4-11(12)10-16(19-17)18-14-6-3-7-15-13(14)8-9-21-15/h1-2,4-5,8-10,14H,3,6-7H2,(H2,18,19,20)
InChIKeyJPBNEHWBGFWFFQ-UHFFFAOYSA-N
XLogP4.08
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one 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 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one (CID 62842429) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one is O=c1[nH]c(NC2CCCc3sccc32)cc2ccccc12.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one?
The InChIKey is JPBNEHWBGFWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-17-12-5-2-1-4-11(12)10-16(19-17)18-14-6-3-7-15-13(14)8-9-21-15/h1-2,4-5,8-10,14H,3,6-7H2,(H2,18,19,20).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one?
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 62842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).