methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate

C15H11NO4S — CID 4649604

IUPACmethyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-8-3-4-9-10(7-8)14(18)16(13(9)17)12-6-5-11(21-12)15(19)20-2/h3-7H,1-2H3
InChIKeyIIECYVDXTKFWRW-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.64
Rot. Bonds2

About methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate

methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate (PubChem CID 4649604) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate
PubChem CID4649604
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Namemethyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-8-3-4-9-10(7-8)14(18)16(13(9)17)12-6-5-11(21-12)15(19)20-2/h3-7H,1-2H3
InChIKeyIIECYVDXTKFWRW-UHFFFAOYSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate (CID 4649604) is methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate is COC(=O)c1ccc(N2C(=O)c3ccc(C)cc3C2=O)s1.
What is the InChIKey of methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate?
The InChIKey is IIECYVDXTKFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-8-3-4-9-10(7-8)14(18)16(13(9)17)12-6-5-11(21-12)15(19)20-2/h3-7H,1-2H3.
What are the key properties of methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate?
methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 4649604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).