2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

C19H12BrF3N2O3S — CID 123361463

IUPAC2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H12BrF3N2O3S/c20-7-10-1-3-11(4-2-10)16-15(18(27)28)13(9-29-16)25-17(26)12-5-6-14(24-8-12)19(21,22)23/h1-6,8-9H,7H2,(H,25,26)(H,27,28)
InChIKeyVYQGESCHSZHGLB-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.67
Rot. Bonds5

About 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid

2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 123361463) has the molecular formula C19H12BrF3N2O3S and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID123361463
Molecular FormulaC19H12BrF3N2O3S
Molecular Weight485.28 g/mol
Exact Mass483.97
IUPAC Name2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H12BrF3N2O3S/c20-7-10-1-3-11(4-2-10)16-15(18(27)28)13(9-29-16)25-17(26)12-5-6-14(24-8-12)19(21,22)23/h1-6,8-9H,7H2,(H,25,26)(H,27,28)
InChIKeyVYQGESCHSZHGLB-UHFFFAOYSA-N
XLogP5.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 54760398
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CID 118716381
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CID 49773268
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CID 10071566
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CID 16047821
CID 16047821
CID 22049684
CID 22049684
CID 44819446
CID 44819446
CID 46184847
CID 46184847
CID 51033580
CID 51033580
CID 53322610
CID 53322610
CID 53379429
CID 53379429
CID 57612380
CID 57612380

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid (CID 123361463) is 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is VYQGESCHSZHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N2O3S/c20-7-10-1-3-11(4-2-10)16-15(18(27)28)13(9-29-16)25-17(26)12-5-6-14(24-8-12)19(21,22)23/h1-6,8-9H,7H2,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid?
2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 485.28 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123361463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).