6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

C17H12FNO3S — CID 87541582

IUPAC6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CC(=O)N(F)c3ccccc3)cc2s1
InChIInChI=1S/C17H12FNO3S/c18-19(13-4-2-1-3-5-13)16(20)9-11-6-7-12-10-15(17(21)22)23-14(12)8-11/h1-8,10H,9H2,(H,21,22)
InChIKeyCISCVNMIUKLKKJ-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.06
Rot. Bonds4

About 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 87541582) has the molecular formula C17H12FNO3S and a molecular weight of 329.35 g/mol. Its IUPAC name is 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID87541582
Molecular FormulaC17H12FNO3S
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CC(=O)N(F)c3ccccc3)cc2s1
InChIInChI=1S/C17H12FNO3S/c18-19(13-4-2-1-3-5-13)16(20)9-11-6-7-12-10-15(17(21)22)23-14(12)8-11/h1-8,10H,9H2,(H,21,22)
InChIKeyCISCVNMIUKLKKJ-UHFFFAOYSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (CID 87541582) is 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(CC(=O)N(F)c3ccccc3)cc2s1.
What is the InChIKey of 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is CISCVNMIUKLKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3S/c18-19(13-4-2-1-3-5-13)16(20)9-11-6-7-12-10-15(17(21)22)23-14(12)8-11/h1-8,10H,9H2,(H,21,22).
What are the key properties of 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 87541582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).