3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

C15H14Cl2N4OS — CID 139509514

IUPAC3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESO=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC21
InChIInChI=1S/C15H14Cl2N4OS/c16-9-2-1-3-11(13(9)17)23-12-6-19-14(15(22)20-12)21-7-8-4-18-5-10(8)21/h1-3,6,8,10,18H,4-5,7H2,(H,20,22)
InChIKeyBUSARHWXFBNFFI-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.64
Rot. Bonds3

About 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (PubChem CID 139509514) has the molecular formula C15H14Cl2N4OS and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
PubChem CID139509514
Molecular FormulaC15H14Cl2N4OS
Molecular Weight369.28 g/mol
Exact Mass368.03
IUPAC Name3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESO=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC21
InChIInChI=1S/C15H14Cl2N4OS/c16-9-2-1-3-11(13(9)17)23-12-6-19-14(15(22)20-12)21-7-8-4-18-5-10(8)21/h1-3,6,8,10,18H,4-5,7H2,(H,20,22)
InChIKeyBUSARHWXFBNFFI-UHFFFAOYSA-N
XLogP2.64
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The IUPAC name of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (CID 139509514) is 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The canonical SMILES for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is O=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC21.
What is the InChIKey of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The InChIKey is BUSARHWXFBNFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4OS/c16-9-2-1-3-11(13(9)17)23-12-6-19-14(15(22)20-12)21-7-8-4-18-5-10(8)21/h1-3,6,8,10,18H,4-5,7H2,(H,20,22).
What are the key properties of 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one has a molecular weight of 369.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is sourced from PubChem (CID 139509514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).