3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide

C21H17N3O4S — CID 95776341

IUPAC3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide
SMILESC[S@@](=O)Cc1c(C(=O)Nc2ccc(Oc3ncccn3)cc2)oc2ccccc12
InChIInChI=1S/C21H17N3O4S/c1-29(26)13-17-16-5-2-3-6-18(16)28-19(17)20(25)24-14-7-9-15(10-8-14)27-21-22-11-4-12-23-21/h2-12H,13H2,1H3,(H,24,25)/t29-/m1/s1
InChIKeyGCANVYPIDCKHDP-GDLZYMKVSA-N
MW407.45 g/mol
LogP4.15
Rot. Bonds6

About 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide

3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 95776341) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID95776341
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide
SMILESC[S@@](=O)Cc1c(C(=O)Nc2ccc(Oc3ncccn3)cc2)oc2ccccc12
InChIInChI=1S/C21H17N3O4S/c1-29(26)13-17-16-5-2-3-6-18(16)28-19(17)20(25)24-14-7-9-15(10-8-14)27-21-22-11-4-12-23-21/h2-12H,13H2,1H3,(H,24,25)/t29-/m1/s1
InChIKeyGCANVYPIDCKHDP-GDLZYMKVSA-N
XLogP4.15
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1-benzofuran-2-carboxamide
CID 95776307
N-[4-(4-ethoxyphenoxy)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7925267
3-(methoxymethyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 55478663
N-(4-methylsulfonylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18775166
N-(4-anilinophenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 55370282
3-(ethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 7957155
3-benzamido-N-(4-ethoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875337
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208
N-(4-pyrimidin-2-yloxyphenyl)quinoxaline-2-carboxamide
CID 47051300
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
N-(4-methoxyphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7116970

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide (CID 95776341) is 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide is C[S@@](=O)Cc1c(C(=O)Nc2ccc(Oc3ncccn3)cc2)oc2ccccc12.
What is the InChIKey of 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is GCANVYPIDCKHDP-GDLZYMKVSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-29(26)13-17-16-5-2-3-6-18(16)28-19(17)20(25)24-14-7-9-15(10-8-14)27-21-22-11-4-12-23-21/h2-12H,13H2,1H3,(H,24,25)/t29-/m1/s1.
What are the key properties of 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide?
3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-methylsulfinyl]methyl]-N-(4-pyrimidin-2-yloxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95776341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).