N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide

C18H18N2O2S — CID 87006668

IUPACN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1c(C(C)NC(=O)CSc2ccncc2)oc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-12-15-5-3-4-6-16(15)22-18(12)13(2)20-17(21)11-23-14-7-9-19-10-8-14/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyQQAAUSDPEXYSBT-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.11
Rot. Bonds5

About N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 87006668) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID87006668
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1c(C(C)NC(=O)CSc2ccncc2)oc2ccccc12
InChIInChI=1S/C18H18N2O2S/c1-12-15-5-3-4-6-16(15)22-18(12)13(2)20-17(21)11-23-14-7-9-19-10-8-14/h3-10,13H,11H2,1-2H3,(H,20,21)
InChIKeyQQAAUSDPEXYSBT-UHFFFAOYSA-N
XLogP4.11
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide (CID 87006668) is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide is Cc1c(C(C)NC(=O)CSc2ccncc2)oc2ccccc12.
What is the InChIKey of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is QQAAUSDPEXYSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-15-5-3-4-6-16(15)22-18(12)13(2)20-17(21)11-23-14-7-9-19-10-8-14/h3-10,13H,11H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide?
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 326.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 87006668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).