3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one

C35H32N2O3S — CID 135608157

About 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one

3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 135608157) has the molecular formula C35H32N2O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one
• PubChem CID: 135608157
• Molecular Formula: C35H32N2O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one
• SMILES: Cc1ccc(C(=O)c2c(/N=C/c3c(O)n(-c4ccc(C(C)C)cc4)c(=O)c4ccccc34)sc3c2CCCC3)cc1
• InChI: InChI=1S/C35H32N2O3S/c1-21(2)23-16-18-25(19-17-23)37-34(39)27-9-5-4-8-26(27)29(35(37)40)20-36-33-31(28-10-6-7-11-30(28)41-33)32(38)24-14-12-22(3)13-15-24/h4-5,8-9,12-21,40H,6-7,10-11H2,1-3H3/b36-20+
• InChIKey: HGGOXNKGQKVCNW-ZSNJKBEMSA-N
• XLogP: 8.05
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one?

The IUPAC name of 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one (CID 135608157) is 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one is Cc1ccc(C(=O)c2c(/N=C/c3c(O)n(-c4ccc(C(C)C)cc4)c(=O)c4ccccc34)sc3c2CCCC3)cc1.

What is the InChIKey of 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one?

The InChIKey is HGGOXNKGQKVCNW-ZSNJKBEMSA-N. The full InChI is InChI=1S/C35H32N2O3S/c1-21(2)23-16-18-25(19-17-23)37-34(39)27-9-5-4-8-26(27)29(35(37)40)20-36-33-31(28-10-6-7-11-30(28)41-33)32(38)24-14-12-22(3)13-15-24/h4-5,8-9,12-21,40H,6-7,10-11H2,1-3H3/b36-20+.

What are the key properties of 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one?

3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one has a molecular weight of 560.72 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[(E)-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-(4-propan-2-ylphenyl)isoquinolin-1-one is sourced from PubChem (CID 135608157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).