4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid

C16H12FNO5S2 — CID 154859159

IUPAC4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C16H12FNO5S2/c1-23-13-6-10(16(19)20)11(17)7-12(13)18-25(21,22)15-8-24-14-5-3-2-4-9(14)15/h2-8,18H,1H3,(H,19,20)
InChIKeyOTTXTJYVSALBKF-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.55
Rot. Bonds5

About 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid

4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid (PubChem CID 154859159) has the molecular formula C16H12FNO5S2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid
PubChem CID154859159
Molecular FormulaC16H12FNO5S2
Molecular Weight381.41 g/mol
Exact Mass381.01
IUPAC Name4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C16H12FNO5S2/c1-23-13-6-10(16(19)20)11(17)7-12(13)18-25(21,22)15-8-24-14-5-3-2-4-9(14)15/h2-8,18H,1H3,(H,19,20)
InChIKeyOTTXTJYVSALBKF-UHFFFAOYSA-N
XLogP3.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid (CID 154859159) is 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid?
The InChIKey is OTTXTJYVSALBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5S2/c1-23-13-6-10(16(19)20)11(17)7-12(13)18-25(21,22)15-8-24-14-5-3-2-4-9(14)15/h2-8,18H,1H3,(H,19,20).
What are the key properties of 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid?
4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylsulfonylamino)-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 154859159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).