3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C12H10FNO3S2 — CID 114231234

IUPAC3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C12H10FNO3S2/c13-7-2-1-3-8-10(7)6(4-18-5-9(14)15)11(19-8)12(16)17/h1-3H,4-5H2,(H2,14,15)(H,16,17)
InChIKeyQCSQHIWAFNXCJI-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.46
Rot. Bonds5

About 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 114231234) has the molecular formula C12H10FNO3S2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID114231234
Molecular FormulaC12H10FNO3S2
Molecular Weight299.35 g/mol
Exact Mass299.01
IUPAC Name3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)CSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C12H10FNO3S2/c13-7-2-1-3-8-10(7)6(4-18-5-9(14)15)11(19-8)12(16)17/h1-3H,4-5H2,(H2,14,15)(H,16,17)
InChIKeyQCSQHIWAFNXCJI-UHFFFAOYSA-N
XLogP2.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
8-fluoro-4H-thieno(3,2-c)thiochromene-2-carboxylic acid
CID 4995911
Benzo(b)thiophene-3-carboxylic acid
CID 601280
3-Methyl-1-benzothiophene-2-carboxylic acid
CID 821868
6,8-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71059291
6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71059607
6-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 71076627
6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 127025514
1-Benzothiophene-7-carboxylic acid
CID 14235073
4-Fluoro-1-benzothiophene-2-carboxylic acid
CID 737855
5-Fluoro-1-benzothiophene-2-carboxylic acid
CID 901439
3-phenylthiophene-2-carboxylic Acid
CID 2517625

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 114231234) is 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)CSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QCSQHIWAFNXCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S2/c13-7-2-1-3-8-10(7)6(4-18-5-9(14)15)11(19-8)12(16)17/h1-3H,4-5H2,(H2,14,15)(H,16,17).
What are the key properties of 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 114231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).