N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

C21H18BrFN2O2S — CID 112845668

IUPACN-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H18BrFN2O2S/c1-11-7-15(22)8-12(2)18(11)25-21(27)19-13(3)9-17(28-19)24-20(26)14-5-4-6-16(23)10-14/h4-10H,1-3H3,(H,24,26)(H,25,27)
InChIKeyUEVNZZVBEPUCIN-UHFFFAOYSA-N
MW461.36 g/mol
LogP6.08
Rot. Bonds4

About N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide

N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (PubChem CID 112845668) has the molecular formula C21H18BrFN2O2S and a molecular weight of 461.36 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
PubChem CID112845668
Molecular FormulaC21H18BrFN2O2S
Molecular Weight461.36 g/mol
Exact Mass460.03
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C21H18BrFN2O2S/c1-11-7-15(22)8-12(2)18(11)25-21(27)19-13(3)9-17(28-19)24-20(26)14-5-4-6-16(23)10-14/h4-10H,1-3H3,(H,24,26)(H,25,27)
InChIKeyUEVNZZVBEPUCIN-UHFFFAOYSA-N
XLogP6.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 119502945
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 51958932
5-[(3-fluorobenzoyl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 60508290
5-[(3-fluorobenzoyl)amino]-N-(2-methoxy-3-pyridinyl)-3-methylthiophene-2-carboxamide
CID 55868210
N-(3-amino-2-methylpropyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119997371
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55870514
N-(5-carbamoyl-2-methoxyphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55882314
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 55871880
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55852955
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 55990916

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide (CID 112845668) is N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
The InChIKey is UEVNZZVBEPUCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O2S/c1-11-7-15(22)8-12(2)18(11)25-21(27)19-13(3)9-17(28-19)24-20(26)14-5-4-6-16(23)10-14/h4-10H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide?
N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 112845668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).