N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide

C17H20N2O3S — CID 6486916

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-21-14-7-6-13(11-15(14)22-2)8-10-18-16(20)12-23-17-5-3-4-9-19-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,18,20)
InChIKeyHKKNLJLQLIYZKD-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.55
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6486916) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6486916
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C17H20N2O3S/c1-21-14-7-6-13(11-15(14)22-2)8-10-18-16(20)12-23-17-5-3-4-9-19-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,18,20)
InChIKeyHKKNLJLQLIYZKD-UHFFFAOYSA-N
XLogP2.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide (CID 6486916) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide is COc1ccc(CCNC(=O)CSc2ccccn2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is HKKNLJLQLIYZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-21-14-7-6-13(11-15(14)22-2)8-10-18-16(20)12-23-17-5-3-4-9-19-17/h3-7,9,11H,8,10,12H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 332.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6486916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).