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

C18H13BrN2O4S — CID 58191629

IUPAC2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)n1
InChIInChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-12(20-14)17(22)21-13-9-26-16(15(13)18(23)24)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyMCOXTYXZIWROJN-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.53
Rot. Bonds5

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

2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191629) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191629
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Name2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)n1
InChIInChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-12(20-14)17(22)21-13-9-26-16(15(13)18(23)24)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyMCOXTYXZIWROJN-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191629) is 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MCOXTYXZIWROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/c1-25-14-4-2-3-12(20-14)17(22)21-13-9-26-16(15(13)18(23)24)10-5-7-11(19)8-6-10/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(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 2-(4-bromophenyl)-4-[(6-methoxypyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).