5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide

C17H9ClFN3O2S2 — CID 26011621

IUPAC5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESO=C(Nn1cnc2scc(-c3cccs3)c2c1=O)c1cc(Cl)ccc1F
InChIInChI=1S/C17H9ClFN3O2S2/c18-9-3-4-12(19)10(6-9)15(23)21-22-8-20-16-14(17(22)24)11(7-26-16)13-2-1-5-25-13/h1-8H,(H,21,23)
InChIKeyAXROWLUGBXLGBN-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.36
Rot. Bonds3

About 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide

5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 26011621) has the molecular formula C17H9ClFN3O2S2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID26011621
Molecular FormulaC17H9ClFN3O2S2
Molecular Weight405.86 g/mol
Exact Mass404.98
IUPAC Name5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide
SMILESO=C(Nn1cnc2scc(-c3cccs3)c2c1=O)c1cc(Cl)ccc1F
InChIInChI=1S/C17H9ClFN3O2S2/c18-9-3-4-12(19)10(6-9)15(23)21-22-8-20-16-14(17(22)24)11(7-26-16)13-2-1-5-25-13/h1-8H,(H,21,23)
InChIKeyAXROWLUGBXLGBN-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide (CID 26011621) is 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide is O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is AXROWLUGBXLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClFN3O2S2/c18-9-3-4-12(19)10(6-9)15(23)21-22-8-20-16-14(17(22)24)11(7-26-16)13-2-1-5-25-13/h1-8H,(H,21,23).
What are the key properties of 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide?
5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 405.86 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 26011621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).