N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide

C24H20FN3O3S — CID 45206860

IUPACN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESCSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)C2CC(=O)c4ccccc42)C3)n1
InChIInChI=1S/C24H20FN3O3S/c1-32-24-26-7-6-20(28-24)19-10-14(25)8-13-9-15(31-22(13)19)12-27-23(30)18-11-21(29)17-5-3-2-4-16(17)18/h2-8,10,15,18H,9,11-12H2,1H3,(H,27,30)
InChIKeyLQXVNATYIFAHHQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.79
Rot. Bonds5

About N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide

N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide (PubChem CID 45206860) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
PubChem CID45206860
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
SMILESCSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)C2CC(=O)c4ccccc42)C3)n1
InChIInChI=1S/C24H20FN3O3S/c1-32-24-26-7-6-20(28-24)19-10-14(25)8-13-9-15(31-22(13)19)12-27-23(30)18-11-21(29)17-5-3-2-4-16(17)18/h2-8,10,15,18H,9,11-12H2,1H3,(H,27,30)
InChIKeyLQXVNATYIFAHHQ-UHFFFAOYSA-N
XLogP3.79
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The IUPAC name of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide (CID 45206860) is N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide.
What is the SMILES notation for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The canonical SMILES for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide is CSc1nccc(-c2cc(F)cc3c2OC(CNC(=O)C2CC(=O)c4ccccc42)C3)n1.
What is the InChIKey of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
The InChIKey is LQXVNATYIFAHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-32-24-26-7-6-20(28-24)19-10-14(25)8-13-9-15(31-22(13)19)12-27-23(30)18-11-21(29)17-5-3-2-4-16(17)18/h2-8,10,15,18H,9,11-12H2,1H3,(H,27,30).
What are the key properties of N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide?
N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide is sourced from PubChem (CID 45206860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).