2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide

C17H12FN3O3S — CID 50774074

IUPAC2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)NCc1ccco1
InChIInChI=1S/C17H12FN3O3S/c18-11-4-1-5-12-14(11)15-16(25-12)17(23)21(9-20-15)8-13(22)19-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXVIMFYUEISHEFG-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.66
Rot. Bonds4

About 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide

2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 50774074) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID50774074
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)NCc1ccco1
InChIInChI=1S/C17H12FN3O3S/c18-11-4-1-5-12-14(11)15-16(25-12)17(23)21(9-20-15)8-13(22)19-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXVIMFYUEISHEFG-UHFFFAOYSA-N
XLogP2.66
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (CID 50774074) is 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)NCc1ccco1.
What is the InChIKey of 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XVIMFYUEISHEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-11-4-1-5-12-14(11)15-16(25-12)17(23)21(9-20-15)8-13(22)19-7-10-3-2-6-24-10/h1-6,9H,7-8H2,(H,19,22).
What are the key properties of 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 357.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 50774074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).