1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

C16H14FN3O2S — CID 6624702

IUPAC1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1
InChIInChI=1S/C16H14FN3O2S/c17-10-4-1-5-11-12(10)13-14(23-11)15(19-8-18-13)20-6-2-3-9(7-20)16(21)22/h1,4-5,8-9H,2-3,6-7H2,(H,21,22)
InChIKeyGGCBOVYJROZZHG-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.28
Rot. Bonds2

About 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 6624702) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID6624702
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1
InChIInChI=1S/C16H14FN3O2S/c17-10-4-1-5-11-12(10)13-14(23-11)15(19-8-18-13)20-6-2-3-9(7-20)16(21)22/h1,4-5,8-9H,2-3,6-7H2,(H,21,22)
InChIKeyGGCBOVYJROZZHG-UHFFFAOYSA-N
XLogP3.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 6624702) is 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1.
What is the InChIKey of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is GGCBOVYJROZZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c17-10-4-1-5-11-12(10)13-14(23-11)15(19-8-18-13)20-6-2-3-9(7-20)16(21)22/h1,4-5,8-9H,2-3,6-7H2,(H,21,22).
What are the key properties of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 6624702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).