4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid

C19H11BrF3NO4S — CID 87308439

IUPAC4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11BrF3NO4S/c1-28-12-6-11(21)14(16(23)15(12)22)17(25)24-18-13(19(26)27)10(7-29-18)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyBVNNCQHTPNHEGB-UHFFFAOYSA-N
MW486.27 g/mol
LogP5.55
Rot. Bonds5

About 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87308439) has the molecular formula C19H11BrF3NO4S and a molecular weight of 486.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87308439
Molecular FormulaC19H11BrF3NO4S
Molecular Weight486.27 g/mol
Exact Mass484.95
IUPAC Name4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11BrF3NO4S/c1-28-12-6-11(21)14(16(23)15(12)22)17(25)24-18-13(19(26)27)10(7-29-18)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyBVNNCQHTPNHEGB-UHFFFAOYSA-N
XLogP5.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromophenyl)-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 4578227
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 23848206
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250556
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87308439) is 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1cc(F)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is BVNNCQHTPNHEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3NO4S/c1-28-12-6-11(21)14(16(23)15(12)22)17(25)24-18-13(19(26)27)10(7-29-18)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 486.27 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87308439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).