N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide

C21H17BrN2O3S — CID 31515825

IUPACN-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H17BrN2O3S/c22-15-8-6-14(7-9-15)18(25)10-11-20(26)23-16-3-1-4-17(13-16)24-21(27)19-5-2-12-28-19/h1-9,12-13H,10-11H2,(H,23,26)(H,24,27)
InChIKeyHHGZBDULLNCXSG-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.36
Rot. Bonds7

About N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 31515825) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID31515825
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC NameN-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
SMILESO=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H17BrN2O3S/c22-15-8-6-14(7-9-15)18(25)10-11-20(26)23-16-3-1-4-17(13-16)24-21(27)19-5-2-12-28-19/h1-9,12-13H,10-11H2,(H,23,26)(H,24,27)
InChIKeyHHGZBDULLNCXSG-UHFFFAOYSA-N
XLogP5.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]benzamide
CID 17470169
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
4-(4-bromophenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334715
N-[3-[3-(3-fluorophenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 31521034
N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
N-[3-(methanesulfonamido)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 30806579
N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 32758172
N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 46568166
N-[3-(naphthalene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1334806
N-[3-(dimethylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108796402
N-[3-[3-(3-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 29335398
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 24643347

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide (CID 31515825) is N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide is O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is HHGZBDULLNCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c22-15-8-6-14(7-9-15)18(25)10-11-20(26)23-16-3-1-4-17(13-16)24-21(27)19-5-2-12-28-19/h1-9,12-13H,10-11H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 457.35 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 31515825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).