2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid

C15H14BrCl2NO3S — CID 89049523

IUPAC2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)C1=C(C(=O)O)SC(Br)C1
InChIInChI=1S/C15H14BrCl2NO3S/c1-7(2)19(11-6-12(16)23-13(11)15(21)22)14(20)9-4-3-8(17)5-10(9)18/h3-5,7,12H,6H2,1-2H3,(H,21,22)
InChIKeyABBYBBDMMIOLRG-UHFFFAOYSA-N
MW439.16 g/mol
LogP5.00
Rot. Bonds4

About 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid

2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid (PubChem CID 89049523) has the molecular formula C15H14BrCl2NO3S and a molecular weight of 439.16 g/mol. Its IUPAC name is 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid
PubChem CID89049523
Molecular FormulaC15H14BrCl2NO3S
Molecular Weight439.16 g/mol
Exact Mass436.93
IUPAC Name2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)C1=C(C(=O)O)SC(Br)C1
InChIInChI=1S/C15H14BrCl2NO3S/c1-7(2)19(11-6-12(16)23-13(11)15(21)22)14(20)9-4-3-8(17)5-10(9)18/h3-5,7,12H,6H2,1-2H3,(H,21,22)
InChIKeyABBYBBDMMIOLRG-UHFFFAOYSA-N
XLogP5.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.16
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid?
The IUPAC name of 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid (CID 89049523) is 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)C1=C(C(=O)O)SC(Br)C1.
What is the InChIKey of 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid?
The InChIKey is ABBYBBDMMIOLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO3S/c1-7(2)19(11-6-12(16)23-13(11)15(21)22)14(20)9-4-3-8(17)5-10(9)18/h3-5,7,12H,6H2,1-2H3,(H,21,22).
What are the key properties of 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid?
2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid has a molecular weight of 439.16 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-2,3-dihydrothiophene-5-carboxylic acid is sourced from PubChem (CID 89049523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).