1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone

C29H24N2OS — CID 53301463

IUPAC1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone
SMILESO=C(CC1c2ccccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1)C1CC1
InChIInChI=1S/C29H24N2OS/c32-29(21-7-8-21)17-28-26-6-2-1-4-22(26)16-27(24-13-15-33-19-24)31(28)25-11-9-20(10-12-25)23-5-3-14-30-18-23/h1-6,9-16,18-19,21,28H,7-8,17H2
InChIKeyLXCKZAHMJGZYNC-UHFFFAOYSA-N
MW448.59 g/mol
LogP7.24
Rot. Bonds6

About 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone

1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone (PubChem CID 53301463) has the molecular formula C29H24N2OS and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone
PubChem CID53301463
Molecular FormulaC29H24N2OS
Molecular Weight448.59 g/mol
Exact Mass448.16
IUPAC Name1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone
SMILESO=C(CC1c2ccccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1)C1CC1
InChIInChI=1S/C29H24N2OS/c32-29(21-7-8-21)17-28-26-6-2-1-4-22(26)16-27(24-13-15-33-19-24)31(28)25-11-9-20(10-12-25)23-5-3-14-30-18-23/h1-6,9-16,18-19,21,28H,7-8,17H2
InChIKeyLXCKZAHMJGZYNC-UHFFFAOYSA-N
XLogP7.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone 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 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone (CID 53301463) is 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone is O=C(CC1c2ccccc2C=C(c2ccsc2)N1c1ccc(-c2cccnc2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone?
The InChIKey is LXCKZAHMJGZYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2OS/c32-29(21-7-8-21)17-28-26-6-2-1-4-22(26)16-27(24-13-15-33-19-24)31(28)25-11-9-20(10-12-25)23-5-3-14-30-18-23/h1-6,9-16,18-19,21,28H,7-8,17H2.
What are the key properties of 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone?
1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone has a molecular weight of 448.59 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(4-pyridin-3-ylphenyl)-3-thiophen-3-yl-1H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 53301463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).