3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide

C18H18N2O2S — CID 2572379

IUPAC3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)NCCc2ccccn2)oc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-23-12-15-14-7-2-3-8-16(14)22-17(15)18(21)20-11-9-13-6-4-5-10-19-13/h2-8,10H,9,11-12H2,1H3,(H,20,21)
InChIKeyXUZBELWDINWCCU-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.66
Rot. Bonds6

About 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide

3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide (PubChem CID 2572379) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
PubChem CID2572379
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)NCCc2ccccn2)oc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-23-12-15-14-7-2-3-8-16(14)22-17(15)18(21)20-11-9-13-6-4-5-10-19-13/h2-8,10H,9,11-12H2,1H3,(H,20,21)
InChIKeyXUZBELWDINWCCU-UHFFFAOYSA-N
XLogP3.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide (CID 2572379) is 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide is CSCc1c(C(=O)NCCc2ccccn2)oc2ccccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide?
The InChIKey is XUZBELWDINWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-23-12-15-14-7-2-3-8-16(14)22-17(15)18(21)20-11-9-13-6-4-5-10-19-13/h2-8,10H,9,11-12H2,1H3,(H,20,21).
What are the key properties of 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide?
3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2572379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).