methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

C13H14N2O4S — CID 61354175

IUPACmethyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)CCC2=O)sc2c1CCNC2
InChIInChI=1S/C13H14N2O4S/c1-19-13(18)11-7-4-5-14-6-8(7)20-12(11)15-9(16)2-3-10(15)17/h14H,2-6H2,1H3
InChIKeyHWKFDMHAXVMIDQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.83
Rot. Bonds2

About methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 61354175) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID61354175
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)CCC2=O)sc2c1CCNC2
InChIInChI=1S/C13H14N2O4S/c1-19-13(18)11-7-4-5-14-6-8(7)20-12(11)15-9(16)2-3-10(15)17/h14H,2-6H2,1H3
InChIKeyHWKFDMHAXVMIDQ-UHFFFAOYSA-N
XLogP0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.83
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 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (CID 61354175) is methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(N2C(=O)CCC2=O)sc2c1CCNC2.
What is the InChIKey of methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HWKFDMHAXVMIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-13(18)11-7-4-5-14-6-8(7)20-12(11)15-9(16)2-3-10(15)17/h14H,2-6H2,1H3.
What are the key properties of methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxopyrrolidin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 61354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).