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

C19H16FN3O3S — CID 50773510

IUPAC2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C19H16FN3O3S/c1-2-14-22-17-16-12(20)6-3-7-13(16)27-18(17)19(25)23(14)10-15(24)21-9-11-5-4-8-26-11/h3-8H,2,9-10H2,1H3,(H,21,24)
InChIKeyIIBAFFREISUDIM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.22
Rot. Bonds5

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

2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 50773510) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
PubChem CID50773510
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C19H16FN3O3S/c1-2-14-22-17-16-12(20)6-3-7-13(16)27-18(17)19(25)23(14)10-15(24)21-9-11-5-4-8-26-11/h3-8H,2,9-10H2,1H3,(H,21,24)
InChIKeyIIBAFFREISUDIM-UHFFFAOYSA-N
XLogP3.22
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-ethyl-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-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide (CID 50773510) is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)NCc1ccco1.
What is the InChIKey of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is IIBAFFREISUDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-2-14-22-17-16-12(20)6-3-7-13(16)27-18(17)19(25)23(14)10-15(24)21-9-11-5-4-8-26-11/h3-8H,2,9-10H2,1H3,(H,21,24).
What are the key properties of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide?
2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 385.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 50773510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).