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

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Related Compounds

N-(2-ethylphenyl)-3-methylthiophene-2-carboxamide
CID 8839481
N-[2-(4,4-dimethylhexan-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 58812869
3-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 8714089
N-(2-tert-butylphenyl)-3-methylthiophene-2-carboxamide
CID 26515720
N-(2-anilinophenyl)-3-methylthiophene-2-carboxamide
CID 112770069
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
CID 86048853
N-[2-(chloromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 114298265
N-[2-(aminomethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 64894662
[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid
CID 58689740
2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 24708997
N-(2,3-dimethylphenyl)-3-methylthiophene-2-carboxamide
CID 7947060
3-methyl-N-[2-(methylsulfinylmethyl)phenyl]thiophene-2-carboxamide
CID 86815311

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).