N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide

C21H19BrN2O3S — CID 46568166

IUPACN-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1Br
InChIInChI=1S/C21H19BrN2O3S/c1-27-18-9-7-14(12-17(18)22)8-10-20(25)23-15-4-2-5-16(13-15)24-21(26)19-6-3-11-28-19/h2-7,9,11-13H,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyHAWSIXSHCDJBCR-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide

N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide (PubChem CID 46568166) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
PubChem CID46568166
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(CCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1Br
InChIInChI=1S/C21H19BrN2O3S/c1-27-18-9-7-14(12-17(18)22)8-10-20(25)23-15-4-2-5-16(13-15)24-21(26)19-6-3-11-28-19/h2-7,9,11-13H,8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyHAWSIXSHCDJBCR-UHFFFAOYSA-N
XLogP5.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(3-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 29335398
N-[3-[3-(3-fluorophenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 31521034
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 78839112
3-(3-bromo-4-methoxyphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 35678444
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 34453729
N-[3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26875602
N-(4-acetamido-3-methylphenyl)-3-(3-bromo-4-methoxyphenyl)propanamide
CID 38016381
3-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]-N-phenylbenzamide
CID 46466173
N-[3-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 31515825
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide (CID 46568166) is N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide is COc1ccc(CCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1Br.
What is the InChIKey of N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is HAWSIXSHCDJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-27-18-9-7-14(12-17(18)22)8-10-20(25)23-15-4-2-5-16(13-15)24-21(26)19-6-3-11-28-19/h2-7,9,11-13H,8,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide?
N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46568166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).