N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H28N2O2S — CID 22549341

IUPACN-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCc1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H28N2O2S/c1-4-18-10-5-8-13-21(18)27-25(29)23-19-11-6-7-12-20(19)26(30)28(16-17(2)3)24(23)22-14-9-15-31-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29)
InChIKeyHISBXSOZVCIFOB-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.89
Rot. Bonds6

About N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549341) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549341
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCc1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H28N2O2S/c1-4-18-10-5-8-13-21(18)27-25(29)23-19-11-6-7-12-20(19)26(30)28(16-17(2)3)24(23)22-14-9-15-31-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29)
InChIKeyHISBXSOZVCIFOB-UHFFFAOYSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide 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 N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549341) is N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCc1ccccc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HISBXSOZVCIFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-4-18-10-5-8-13-21(18)27-25(29)23-19-11-6-7-12-20(19)26(30)28(16-17(2)3)24(23)22-14-9-15-31-22/h5-15,17,23-24H,4,16H2,1-3H3,(H,27,29).
What are the key properties of N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).