N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide

C21H18FN3O2S — CID 45166691

IUPACN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C21H18FN3O2S/c1-28-19-5-3-2-4-16(19)21(26)25-11-15-9-13-8-14(22)10-17(20(13)27-15)18-12-23-6-7-24-18/h2-8,10,12,15H,9,11H2,1H3,(H,25,26)
InChIKeySSDQSJNWGCADCR-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.74
Rot. Bonds5

About N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide

N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide (PubChem CID 45166691) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide
PubChem CID45166691
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C21H18FN3O2S/c1-28-19-5-3-2-4-16(19)21(26)25-11-15-9-13-8-14(22)10-17(20(13)27-15)18-12-23-6-7-24-18/h2-8,10,12,15H,9,11H2,1H3,(H,25,26)
InChIKeySSDQSJNWGCADCR-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45176114
3-(2-fluorophenyl)-N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45166729
(E)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 45165951
(2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide
CID 45165699
3-(2-Amino-ethylsulfanyl)-N-[4-(4-fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-methyl-5-trifluoromethyl-benzamide
CID 70663436
US10385022, Example 233
CID 70663501
US10385022, Example 232
CID 70663617
5-chloro-2-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165502
3-chloro-4-fluoro-N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165574
3-chloro-N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165919
(2E)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide
CID 45165779
(E)-N-{[7-(5-Acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-pyridinyl)-2-propenamide
CID 45209293

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide (CID 45166691) is N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC1Cc2cc(F)cc(-c3cnccn3)c2O1.
What is the InChIKey of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is SSDQSJNWGCADCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-28-19-5-3-2-4-16(19)21(26)25-11-15-9-13-8-14(22)10-17(20(13)27-15)18-12-23-6-7-24-18/h2-8,10,12,15H,9,11H2,1H3,(H,25,26).
What are the key properties of N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide?
N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 45166691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).