2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid

C20H14BrF2NO3S — CID 58191425

IUPAC2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCC(F)(F)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C20H14BrF2NO3S/c1-20(22,23)13-6-2-12(3-7-13)18(25)24-15-10-28-17(16(15)19(26)27)11-4-8-14(21)9-5-11/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyWAGWMBHTKVUQMT-UHFFFAOYSA-N
MW466.30 g/mol
LogP6.24
Rot. Bonds5

About 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 58191425) has the molecular formula C20H14BrF2NO3S and a molecular weight of 466.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID58191425
Molecular FormulaC20H14BrF2NO3S
Molecular Weight466.30 g/mol
Exact Mass464.98
IUPAC Name2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCC(F)(F)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C20H14BrF2NO3S/c1-20(22,23)13-6-2-12(3-7-13)18(25)24-15-10-28-17(16(15)19(26)27)11-4-8-14(21)9-5-11/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyWAGWMBHTKVUQMT-UHFFFAOYSA-N
XLogP6.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
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-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123854717
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
2-(4-bromophenyl)-4-[3-(3,4-difluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 67052255
2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250570
2-(3-chlorophenyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 67052318

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid (CID 58191425) is 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid is CC(F)(F)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is WAGWMBHTKVUQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2NO3S/c1-20(22,23)13-6-2-12(3-7-13)18(25)24-15-10-28-17(16(15)19(26)27)11-4-8-14(21)9-5-11/h2-10H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 466.30 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).