N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide

C23H20ClN3O2S — CID 1201829

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H20ClN3O2S/c1-29-20-4-2-3-17(13-20)21-10-7-18(14-25)23(27-21)30-15-22(28)26-12-11-16-5-8-19(24)9-6-16/h2-10,13H,11-12,15H2,1H3,(H,26,28)
InChIKeyQKLWDEKOCGMKJF-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.73
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1201829) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID1201829
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H20ClN3O2S/c1-29-20-4-2-3-17(13-20)21-10-7-18(14-25)23(27-21)30-15-22(28)26-12-11-16-5-8-19(24)9-6-16/h2-10,13H,11-12,15H2,1H3,(H,26,28)
InChIKeyQKLWDEKOCGMKJF-UHFFFAOYSA-N
XLogP4.73
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide (CID 1201829) is N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide is COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is QKLWDEKOCGMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-29-20-4-2-3-17(13-20)21-10-7-18(14-25)23(27-21)30-15-22(28)26-12-11-16-5-8-19(24)9-6-16/h2-10,13H,11-12,15H2,1H3,(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 437.95 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1201829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).