3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

C16H16Cl2N4OS — CID 139509554

IUPAC3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESO=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC2C1
InChIInChI=1S/C16H16Cl2N4OS/c17-11-2-1-3-12(14(11)18)24-13-6-20-15(16(23)21-13)22-7-9-4-19-5-10(9)8-22/h1-3,6,9-10,19H,4-5,7-8H2,(H,21,23)
InChIKeyVOJJCURZGKSVBY-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.88
Rot. Bonds3

About 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (PubChem CID 139509554) has the molecular formula C16H16Cl2N4OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
PubChem CID139509554
Molecular FormulaC16H16Cl2N4OS
Molecular Weight383.30 g/mol
Exact Mass382.04
IUPAC Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESO=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC2C1
InChIInChI=1S/C16H16Cl2N4OS/c17-11-2-1-3-12(14(11)18)24-13-6-20-15(16(23)21-13)22-7-9-4-19-5-10(9)8-22/h1-3,6,9-10,19H,4-5,7-8H2,(H,21,23)
InChIKeyVOJJCURZGKSVBY-UHFFFAOYSA-N
XLogP2.88
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (CID 139509554) is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The canonical SMILES for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is O=c1[nH]c(Sc2cccc(Cl)c2Cl)cnc1N1CC2CNCC2C1.
What is the InChIKey of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The InChIKey is VOJJCURZGKSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4OS/c17-11-2-1-3-12(14(11)18)24-13-6-20-15(16(23)21-13)22-7-9-4-19-5-10(9)8-22/h1-3,6,9-10,19H,4-5,7-8H2,(H,21,23).
What are the key properties of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one has a molecular weight of 383.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is sourced from PubChem (CID 139509554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).