4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid

C20H15BrN2O3S — CID 174652592

IUPAC4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid
SMILESO=CN(c1scc(-c2ccc(Br)cc2)c1C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C20H15BrN2O3S/c21-16-7-5-13(6-8-16)17-11-27-19(18(17)20(25)26)23(12-24)22-9-14-3-1-2-4-15(14)10-22/h1-8,11-12H,9-10H2,(H,25,26)
InChIKeyQNIJOWWCPZFYMA-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.77
Rot. Bonds5

About 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid (PubChem CID 174652592) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid
PubChem CID174652592
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid
SMILESO=CN(c1scc(-c2ccc(Br)cc2)c1C(=O)O)N1Cc2ccccc2C1
InChIInChI=1S/C20H15BrN2O3S/c21-16-7-5-13(6-8-16)17-11-27-19(18(17)20(25)26)23(12-24)22-9-14-3-1-2-4-15(14)10-22/h1-8,11-12H,9-10H2,(H,25,26)
InChIKeyQNIJOWWCPZFYMA-UHFFFAOYSA-N
XLogP4.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid (CID 174652592) is 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid is O=CN(c1scc(-c2ccc(Br)cc2)c1C(=O)O)N1Cc2ccccc2C1.
What is the InChIKey of 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid?
The InChIKey is QNIJOWWCPZFYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c21-16-7-5-13(6-8-16)17-11-27-19(18(17)20(25)26)23(12-24)22-9-14-3-1-2-4-15(14)10-22/h1-8,11-12H,9-10H2,(H,25,26).
What are the key properties of 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid has a molecular weight of 443.32 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 174652592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).