methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C14H16N2O4S — CID 3217325

IUPACmethyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H16N2O4S/c1-14(13(19)20-3)9-8(11(17)16(2)12(9)18)10(15-14)7-5-4-6-21-7/h4-6,8-10,15H,1-3H3
InChIKeyLMECHQKVWXHYSA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.56
Rot. Bonds2

About methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217325) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217325
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(C)C(=O)C21
InChIInChI=1S/C14H16N2O4S/c1-14(13(19)20-3)9-8(11(17)16(2)12(9)18)10(15-14)7-5-4-6-21-7/h4-6,8-10,15H,1-3H3
InChIKeyLMECHQKVWXHYSA-UHFFFAOYSA-N
XLogP0.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217325) is methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2cccs2)C2C(=O)N(C)C(=O)C21.
What is the InChIKey of methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LMECHQKVWXHYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(13(19)20-3)9-8(11(17)16(2)12(9)18)10(15-14)7-5-4-6-21-7/h4-6,8-10,15H,1-3H3.
What are the key properties of methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).