4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

C17H15FN2O3S2 — CID 135893460

About 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 135893460) has the molecular formula C17H15FN2O3S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
• PubChem CID: 135893460
• Molecular Formula: C17H15FN2O3S2
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.05
• IUPAC Name: 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
• SMILES: CCCc1cc(=O)[nH]c(SCc2c(C(=O)O)sc3cccc(F)c23)n1
• InChI: InChI=1S/C17H15FN2O3S2/c1-2-4-9-7-13(21)20-17(19-9)24-8-10-14-11(18)5-3-6-12(14)25-15(10)16(22)23/h3,5-7H,2,4,8H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: TUYSCNKFPTWEER-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?

The IUPAC name of 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 135893460) is 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is CCCc1cc(=O)[nH]c(SCc2c(C(=O)O)sc3cccc(F)c23)n1.

What is the InChIKey of 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?

The InChIKey is TUYSCNKFPTWEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3S2/c1-2-4-9-7-13(21)20-17(19-9)24-8-10-14-11(18)5-3-6-12(14)25-15(10)16(22)23/h3,5-7H,2,4,8H2,1H3,(H,22,23)(H,19,20,21).

What are the key properties of 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?

4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 135893460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).