3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid

C14H16FNO2S2 — CID 66233910

IUPAC3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCC(N)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO2S2/c1-8(16)5-6-19-7-9-12-10(15)3-2-4-11(12)20-13(9)14(17)18/h2-4,8H,5-7,16H2,1H3,(H,17,18)
InChIKeySEADMRRSDTXMIF-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.71
Rot. Bonds6

About 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid

3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 66233910) has the molecular formula C14H16FNO2S2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID66233910
Molecular FormulaC14H16FNO2S2
Molecular Weight313.42 g/mol
Exact Mass313.06
IUPAC Name3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCC(N)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO2S2/c1-8(16)5-6-19-7-9-12-10(15)3-2-4-11(12)20-13(9)14(17)18/h2-4,8H,5-7,16H2,1H3,(H,17,18)
InChIKeySEADMRRSDTXMIF-UHFFFAOYSA-N
XLogP3.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 66233910) is 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is CC(N)CCSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SEADMRRSDTXMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S2/c1-8(16)5-6-19-7-9-12-10(15)3-2-4-11(12)20-13(9)14(17)18/h2-4,8H,5-7,16H2,1H3,(H,17,18).
What are the key properties of 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 66233910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).