4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid

C14H17NO4S2 — CID 166236422

IUPAC4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid
SMILESCCC(CCNS(=O)(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO4S2/c1-2-10(14(16)17)7-8-15-21(18,19)13-9-20-12-6-4-3-5-11(12)13/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyODULLKPKNBIRDE-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.68
Rot. Bonds7

About 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid

4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid (PubChem CID 166236422) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid
PubChem CID166236422
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid
SMILESCCC(CCNS(=O)(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H17NO4S2/c1-2-10(14(16)17)7-8-15-21(18,19)13-9-20-12-6-4-3-5-11(12)13/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyODULLKPKNBIRDE-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid (CID 166236422) is 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid is CCC(CCNS(=O)(=O)c1csc2ccccc12)C(=O)O.
What is the InChIKey of 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid?
The InChIKey is ODULLKPKNBIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-2-10(14(16)17)7-8-15-21(18,19)13-9-20-12-6-4-3-5-11(12)13/h3-6,9-10,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid?
4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid has a molecular weight of 327.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 166236422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).