4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

C18H13BrN2O3S — CID 58295459

IUPAC4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeySBLPXXYAYUZGEG-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.83
Rot. Bonds4

About 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58295459) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58295459
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Name4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeySBLPXXYAYUZGEG-UHFFFAOYSA-N
XLogP4.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 58295459) is 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cn1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is SBLPXXYAYUZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)16(22)21-17-15(18(23)24)14(9-25-17)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 417.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).