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

C18H13BrN2O4S — CID 58295491

IUPAC4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1
InChIInChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyLLWJBOGMYIYLSD-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.53
Rot. Bonds5

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

4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58295491) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58295491
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Name4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1
InChIInChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyLLWJBOGMYIYLSD-UHFFFAOYSA-N
XLogP4.53
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58295491) is 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)n1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is LLWJBOGMYIYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-13(20-14)16(22)21-17-15(18(23)24)12(9-26-17)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 433.28 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).