2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H19ClN4OS — CID 3949138

IUPAC2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1cccc2cccc(Cl)c12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN4OS/c21-16-6-1-4-15-5-2-7-17(19(15)16)27-14-18(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h1-9H,10-14H2
InChIKeyVNYRESPRXUYKJL-UHFFFAOYSA-N
MW398.92 g/mol
LogP3.72
Rot. Bonds4

About 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 3949138) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID3949138
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1cccc2cccc(Cl)c12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN4OS/c21-16-6-1-4-15-5-2-7-17(19(15)16)27-14-18(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h1-9H,10-14H2
InChIKeyVNYRESPRXUYKJL-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 3949138) is 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CSc1cccc2cccc(Cl)c12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VNYRESPRXUYKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c21-16-6-1-4-15-5-2-7-17(19(15)16)27-14-18(26)24-10-12-25(13-11-24)20-22-8-3-9-23-20/h1-9H,10-14H2.
What are the key properties of 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 398.92 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloronaphthalen-1-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3949138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).