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

C14H16FNO2S2 — CID 66230976

IUPAC3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCC(N)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO2S2/c1-2-8(16)6-19-7-9-12-10(15)4-3-5-11(12)20-13(9)14(17)18/h3-5,8H,2,6-7,16H2,1H3,(H,17,18)
InChIKeySWDGLAXRYBRTQN-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.71
Rot. Bonds6

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

3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 66230976) has the molecular formula C14H16FNO2S2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID66230976
Molecular FormulaC14H16FNO2S2
Molecular Weight313.42 g/mol
Exact Mass313.06
IUPAC Name3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCCC(N)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C14H16FNO2S2/c1-2-8(16)6-19-7-9-12-10(15)4-3-5-11(12)20-13(9)14(17)18/h3-5,8H,2,6-7,16H2,1H3,(H,17,18)
InChIKeySWDGLAXRYBRTQN-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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 66230976) is 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is CCC(N)CSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is SWDGLAXRYBRTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S2/c1-2-8(16)6-19-7-9-12-10(15)4-3-5-11(12)20-13(9)14(17)18/h3-5,8H,2,6-7,16H2,1H3,(H,17,18).
What are the key properties of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-(2-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-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 66230976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).