3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one

C25H22N2O2S — CID 92873122

IUPAC3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nccn(-c3cccc4ccccc34)c2=O)cc1C
InChIInChI=1S/C25H22N2O2S/c1-16-11-12-20(15-17(16)2)23(28)18(3)30-24-25(29)27(14-13-26-24)22-10-6-8-19-7-4-5-9-21(19)22/h4-15,18H,1-3H3/t18-/m0/s1
InChIKeyFLQAHWZLJDRPNX-SFHVURJKSA-N
MW414.53 g/mol
LogP5.37
Rot. Bonds5

About 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one

3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one (PubChem CID 92873122) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one
PubChem CID92873122
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nccn(-c3cccc4ccccc34)c2=O)cc1C
InChIInChI=1S/C25H22N2O2S/c1-16-11-12-20(15-17(16)2)23(28)18(3)30-24-25(29)27(14-13-26-24)22-10-6-8-19-7-4-5-9-21(19)22/h4-15,18H,1-3H3/t18-/m0/s1
InChIKeyFLQAHWZLJDRPNX-SFHVURJKSA-N
XLogP5.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one?
The IUPAC name of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one (CID 92873122) is 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one.
What is the SMILES notation for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one?
The canonical SMILES for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one is Cc1ccc(C(=O)[C@H](C)Sc2nccn(-c3cccc4ccccc34)c2=O)cc1C.
What is the InChIKey of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one?
The InChIKey is FLQAHWZLJDRPNX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16-11-12-20(15-17(16)2)23(28)18(3)30-24-25(29)27(14-13-26-24)22-10-6-8-19-7-4-5-9-21(19)22/h4-15,18H,1-3H3/t18-/m0/s1.
What are the key properties of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one?
3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one has a molecular weight of 414.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-naphthalen-1-ylpyrazin-2-one is sourced from PubChem (CID 92873122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).