N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide

C21H18BrN3O3S — CID 30496839

IUPACN-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-25(13-19(26)24-17-6-3-2-5-16(17)22)21(28)14-8-10-15(11-9-14)23-20(27)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyVQTRIQSKUORHFD-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.47
Rot. Bonds6

About N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 30496839) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID30496839
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC NameN-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H18BrN3O3S/c1-25(13-19(26)24-17-6-3-2-5-16(17)22)21(28)14-8-10-15(11-9-14)23-20(27)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,27)(H,24,26)
InChIKeyVQTRIQSKUORHFD-UHFFFAOYSA-N
XLogP4.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-anilino-2-oxoethyl)-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55637692
N-[4-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27839452
N-[4-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 38687361
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 4845703
N-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55535124
N-[2-[[2-(2-bromoanilino)-2-oxoethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 24681758
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
N-[4-[ethyl(phenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 2981018
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 64793762
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
N-[2-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33289468
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 30496839) is N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide is CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is VQTRIQSKUORHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-25(13-19(26)24-17-6-3-2-5-16(17)22)21(28)14-8-10-15(11-9-14)23-20(27)18-7-4-12-29-18/h2-12H,13H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-bromoanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 30496839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).