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

C20H14BrF2NO3S — CID 67052255

IUPAC2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)c(F)c1)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C20H14BrF2NO3S/c21-13-5-3-12(4-6-13)19-18(20(26)27)16(10-28-19)24-17(25)8-2-11-1-7-14(22)15(23)9-11/h1,3-7,9-10H,2,8H2,(H,24,25)(H,26,27)
InChIKeyYTWYGXLYVTXPPP-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.73
Rot. Bonds6

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

2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 67052255) has the molecular formula C20H14BrF2NO3S and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID67052255
Molecular FormulaC20H14BrF2NO3S
Molecular Weight466.30 g/mol
Exact Mass464.98
IUPAC Name2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)c(F)c1)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C20H14BrF2NO3S/c21-13-5-3-12(4-6-13)19-18(20(26)27)16(10-28-19)24-17(25)8-2-11-1-7-14(22)15(23)9-11/h1,3-7,9-10H,2,8H2,(H,24,25)(H,26,27)
InChIKeyYTWYGXLYVTXPPP-UHFFFAOYSA-N
XLogP5.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-4-[3-(2,6-dimethylphenyl)propanoylamino]thiophene-3-carboxylic acid
CID 58191515
3-(3,4-difluorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 46686289
N-(4-bromo-2-fluorophenyl)-3-(3,4-dimethylphenyl)propanamide
CID 100760984
N-(5-acetamido-2-fluorophenyl)-3-(3,4-difluorophenyl)propanamide
CID 46686963
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide
CID 163286469
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 18268670
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 67052255) is 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccc(F)c(F)c1)Nc1csc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is YTWYGXLYVTXPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2NO3S/c21-13-5-3-12(4-6-13)19-18(20(26)27)16(10-28-19)24-17(25)8-2-11-1-7-14(22)15(23)9-11/h1,3-7,9-10H,2,8H2,(H,24,25)(H,26,27).
What are the key properties of 2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 466.30 g/mol, XLogP of 5.73, 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-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67052255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).