2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione

C17H20N2O3S2 — CID 14516895

IUPAC2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione
SMILESCN1CCN(C)C2SC(=C3C(=O)CC(c4ccco4)CC3=O)SC21
InChIInChI=1S/C17H20N2O3S2/c1-18-5-6-19(2)16-15(18)23-17(24-16)14-11(20)8-10(9-12(14)21)13-4-3-7-22-13/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyYJSSWCFFWUEVBE-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.52
Rot. Bonds1

About 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione

2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione (PubChem CID 14516895) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione
PubChem CID14516895
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione
SMILESCN1CCN(C)C2SC(=C3C(=O)CC(c4ccco4)CC3=O)SC21
InChIInChI=1S/C17H20N2O3S2/c1-18-5-6-19(2)16-15(18)23-17(24-16)14-11(20)8-10(9-12(14)21)13-4-3-7-22-13/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3
InChIKeyYJSSWCFFWUEVBE-UHFFFAOYSA-N
XLogP2.52
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione (CID 14516895) is 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione is CN1CCN(C)C2SC(=C3C(=O)CC(c4ccco4)CC3=O)SC21.
What is the InChIKey of 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione?
The InChIKey is YJSSWCFFWUEVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-18-5-6-19(2)16-15(18)23-17(24-16)14-11(20)8-10(9-12(14)21)13-4-3-7-22-13/h3-4,7,10,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione?
2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione has a molecular weight of 364.49 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-5-(furan-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 14516895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).