methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C16H20N2O5S — CID 646910

IUPACmethyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H20N2O5S/c1-18-13(19)10-11(14(18)20)16(6-8-24-3,15(21)22-2)17-12(10)9-5-4-7-23-9/h4-5,7,10-12,17H,6,8H2,1-3H3
InChIKeyWDARWSXAQTXDTN-UHFFFAOYSA-N
MW352.41 g/mol
LogP0.82
Rot. Bonds5

About methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 646910) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID646910
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C16H20N2O5S/c1-18-13(19)10-11(14(18)20)16(6-8-24-3,15(21)22-2)17-12(10)9-5-4-7-23-9/h4-5,7,10-12,17H,6,8H2,1-3H3
InChIKeyWDARWSXAQTXDTN-UHFFFAOYSA-N
XLogP0.82
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 646910) is methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is WDARWSXAQTXDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-18-13(19)10-11(14(18)20)16(6-8-24-3,15(21)22-2)17-12(10)9-5-4-7-23-9/h4-5,7,10-12,17H,6,8H2,1-3H3.
What are the key properties of methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(furan-2-yl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 646910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).