2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid

C19H16BrNO4S — CID 123316967

IUPAC2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccco1)Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O
InChIInChI=1S/C19H16BrNO4S/c20-10-12-3-5-13(6-4-12)18-17(19(23)24)15(11-26-18)21-16(22)8-7-14-2-1-9-25-14/h1-6,9,11H,7-8,10H2,(H,21,22)(H,23,24)
InChIKeyUFWULIRNMMALAA-UHFFFAOYSA-N
MW434.31 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid

2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 123316967) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID123316967
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccco1)Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O
InChIInChI=1S/C19H16BrNO4S/c20-10-12-3-5-13(6-4-12)18-17(19(23)24)15(11-26-18)21-16(22)8-7-14-2-1-9-25-14/h1-6,9,11H,7-8,10H2,(H,21,22)(H,23,24)
InChIKeyUFWULIRNMMALAA-UHFFFAOYSA-N
XLogP5.17
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.31
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid (CID 123316967) is 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccco1)Nc1csc(-c2ccc(CBr)cc2)c1C(=O)O.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is UFWULIRNMMALAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c20-10-12-3-5-13(6-4-12)18-17(19(23)24)15(11-26-18)21-16(22)8-7-14-2-1-9-25-14/h1-6,9,11H,7-8,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid?
2-[4-(bromomethyl)phenyl]-4-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 434.31 g/mol, XLogP of 5.17, 7 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-[3-(furan-2-yl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123316967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).