2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C14H20N2O3S2 — CID 94806870

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O3S2/c1-11-13-3-2-5-15(13)6-7-16(11)14(17)9-20-12-4-8-21(18,19)10-12/h2-3,5,11-12H,4,6-10H2,1H3/t11-,12-/m1/s1
InChIKeyODDUNSSFRDSNHI-VXGBXAGGSA-N
MW328.46 g/mol
LogP1.31
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 94806870) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
PubChem CID94806870
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O3S2/c1-11-13-3-2-5-15(13)6-7-16(11)14(17)9-20-12-4-8-21(18,19)10-12/h2-3,5,11-12H,4,6-10H2,1H3/t11-,12-/m1/s1
InChIKeyODDUNSSFRDSNHI-VXGBXAGGSA-N
XLogP1.31
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 94806870) is 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is C[C@@H]1c2cccn2CCN1C(=O)CS[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is ODDUNSSFRDSNHI-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-11-13-3-2-5-15(13)6-7-16(11)14(17)9-20-12-4-8-21(18,19)10-12/h2-3,5,11-12H,4,6-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 328.46 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 94806870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).