2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid

C22H20BrNO3S — CID 58191515

IUPAC2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1cccc(C)c1CCC(=O)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C22H20BrNO3S/c1-13-4-3-5-14(2)17(13)10-11-19(25)24-18-12-28-21(20(18)22(26)27)15-6-8-16(23)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyMRCFWXQWISBOER-UHFFFAOYSA-N
MW458.38 g/mol
LogP6.06
Rot. Bonds6

About 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 58191515) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID58191515
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC Name2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESCc1cccc(C)c1CCC(=O)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C22H20BrNO3S/c1-13-4-3-5-14(2)17(13)10-11-19(25)24-18-12-28-21(20(18)22(26)27)15-6-8-16(23)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyMRCFWXQWISBOER-UHFFFAOYSA-N
XLogP6.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid (CID 58191515) is 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid is Cc1cccc(C)c1CCC(=O)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is MRCFWXQWISBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c1-13-4-3-5-14(2)17(13)10-11-19(25)24-18-12-28-21(20(18)22(26)27)15-6-8-16(23)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 458.38 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).