4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid

C23H17FN2O2S — CID 89323357

IUPAC4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid
SMILESC=C(Nc1ccc(C(=O)O)c(Nc2ccc(F)cc2)c1)c1csc2ccccc12
InChIInChI=1S/C23H17FN2O2S/c1-14(20-13-29-22-5-3-2-4-18(20)22)25-17-10-11-19(23(27)28)21(12-17)26-16-8-6-15(24)7-9-16/h2-13,25-26H,1H2,(H,27,28)
InChIKeyLNXKUWSWBOEHNP-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.57
Rot. Bonds6

About 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid

4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid (PubChem CID 89323357) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid
PubChem CID89323357
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC Name4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid
SMILESC=C(Nc1ccc(C(=O)O)c(Nc2ccc(F)cc2)c1)c1csc2ccccc12
InChIInChI=1S/C23H17FN2O2S/c1-14(20-13-29-22-5-3-2-4-18(20)22)25-17-10-11-19(23(27)28)21(12-17)26-16-8-6-15(24)7-9-16/h2-13,25-26H,1H2,(H,27,28)
InChIKeyLNXKUWSWBOEHNP-UHFFFAOYSA-N
XLogP6.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid?
The IUPAC name of 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid (CID 89323357) is 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid.
What is the SMILES notation for 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid?
The canonical SMILES for 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid is C=C(Nc1ccc(C(=O)O)c(Nc2ccc(F)cc2)c1)c1csc2ccccc12.
What is the InChIKey of 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid?
The InChIKey is LNXKUWSWBOEHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c1-14(20-13-29-22-5-3-2-4-18(20)22)25-17-10-11-19(23(27)28)21(12-17)26-16-8-6-15(24)7-9-16/h2-13,25-26H,1H2,(H,27,28).
What are the key properties of 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid?
4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid is sourced from PubChem (CID 89323357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).