2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid

C20H17BrN2O3S — CID 58191570

IUPAC2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCN(C)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C20H17BrN2O3S/c1-23(2)15-9-5-13(6-10-15)19(24)22-16-11-27-18(17(16)20(25)26)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,22,24)(H,25,26)
InChIKeyJICIQLSQOSFTIB-UHFFFAOYSA-N
MW445.34 g/mol
LogP5.19
Rot. Bonds5

About 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 58191570) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID58191570
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCN(C)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1
InChIInChI=1S/C20H17BrN2O3S/c1-23(2)15-9-5-13(6-10-15)19(24)22-16-11-27-18(17(16)20(25)26)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,22,24)(H,25,26)
InChIKeyJICIQLSQOSFTIB-UHFFFAOYSA-N
XLogP5.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191425
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
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
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
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 3584332
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
4-[[4-(dimethylamino)benzoyl]amino]-3-hydroxybenzoic acid
CID 108744182
3-[[4-(dimethylamino)benzoyl]amino]-4-methylbenzoic acid
CID 24695586

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid (CID 58191570) is 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid is CN(C)c1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is JICIQLSQOSFTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-23(2)15-9-5-13(6-10-15)19(24)22-16-11-27-18(17(16)20(25)26)12-3-7-14(21)8-4-12/h3-11H,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 445.34 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).