N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide

C20H27NOS — CID 58812874

IUPACN-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCCC(C)(C)CC(C)c1ccccc1NC(=O)c1sccc1C
InChIInChI=1S/C20H27NOS/c1-6-20(4,5)13-15(3)16-9-7-8-10-17(16)21-19(22)18-14(2)11-12-23-18/h7-12,15H,6,13H2,1-5H3,(H,21,22)
InChIKeyZQXVSXLWSTWVMD-UHFFFAOYSA-N
MW329.51 g/mol
LogP6.24
Rot. Bonds6

About N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide

N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 58812874) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID58812874
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC NameN-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCCC(C)(C)CC(C)c1ccccc1NC(=O)c1sccc1C
InChIInChI=1S/C20H27NOS/c1-6-20(4,5)13-15(3)16-9-7-8-10-17(16)21-19(22)18-14(2)11-12-23-18/h7-12,15H,6,13H2,1-5H3,(H,21,22)
InChIKeyZQXVSXLWSTWVMD-UHFFFAOYSA-N
XLogP6.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-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-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide (CID 58812874) is N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide is CCC(C)(C)CC(C)c1ccccc1NC(=O)c1sccc1C.
What is the InChIKey of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is ZQXVSXLWSTWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS/c1-6-20(4,5)13-15(3)16-9-7-8-10-17(16)21-19(22)18-14(2)11-12-23-18/h7-12,15H,6,13H2,1-5H3,(H,21,22).
What are the key properties of N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 329.51 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylhexan-2-yl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 58812874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).