2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C21H12F3NO3S2 — CID 25227242

IUPAC2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C21H12F3NO3S2/c22-21(23,24)13-7-5-11(6-8-13)14-10-29-19(17(14)20(27)28)25-18(26)16-9-12-3-1-2-4-15(12)30-16/h1-10H,(H,25,26)(H,27,28)
InChIKeyANRXTAWUWNHEMX-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.60
Rot. Bonds4

About 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 25227242) has the molecular formula C21H12F3NO3S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID25227242
Molecular FormulaC21H12F3NO3S2
Molecular Weight447.46 g/mol
Exact Mass447.02
IUPAC Name2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C21H12F3NO3S2/c22-21(23,24)13-7-5-11(6-8-13)14-10-29-19(17(14)20(27)28)25-18(26)16-9-12-3-1-2-4-15(12)30-16/h1-10H,(H,25,26)(H,27,28)
InChIKeyANRXTAWUWNHEMX-UHFFFAOYSA-N
XLogP6.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 25227242) is 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is ANRXTAWUWNHEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3S2/c22-21(23,24)13-7-5-11(6-8-13)14-10-29-19(17(14)20(27)28)25-18(26)16-9-12-3-1-2-4-15(12)30-16/h1-10H,(H,25,26)(H,27,28).
What are the key properties of 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 447.46 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 25227242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).