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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Related Compounds

2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 67052255
2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid
CID 123316967
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
2-methyl-4-[3-(6-phenylpyridazin-3-yl)propanoylamino]thiophene-3-carboxylic acid
CID 68691882
2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123854717
2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250570
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-(4-methylphenyl)thiophene-3-carboxylic acid
CID 58191486
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972

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).