2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid

C18H14BrN2O3S+ — CID 58191210

IUPAC2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C18H13BrN2O3S/c1-21-8-2-3-12(9-21)17(22)20-14-10-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-10H,1H3,(H-,20,22,23,24)/p+1
InChIKeyUPNDWHSOLGFZEG-UHFFFAOYSA-O
MW418.29 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191210) has the molecular formula C18H14BrN2O3S+ and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191210
Molecular FormulaC18H14BrN2O3S+
Molecular Weight418.29 g/mol
Exact Mass416.99
IUPAC Name2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C18H13BrN2O3S/c1-21-8-2-3-12(9-21)17(22)20-14-10-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-10H,1H3,(H-,20,22,23,24)/p+1
InChIKeyUPNDWHSOLGFZEG-UHFFFAOYSA-O
XLogP3.95
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191210) is 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid is C[n+]1cccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)c1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is UPNDWHSOLGFZEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13BrN2O3S/c1-21-8-2-3-12(9-21)17(22)20-14-10-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-10H,1H3,(H-,20,22,23,24)/p+1.
What are the key properties of 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 418.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(1-methylpyridin-1-ium-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).