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

C15H11NO4S — CID 5038538

IUPAC(1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-9-6-7-12(21-9)15(19)20-8-16-13(17)10-4-2-3-5-11(10)14(16)18/h2-7H,8H2,1H3
InChIKeySWWSYLXCIMWBNJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.47
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 5038538) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate
PubChem CID5038538
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C15H11NO4S/c1-9-6-7-12(21-9)15(19)20-8-16-13(17)10-4-2-3-5-11(10)14(16)18/h2-7H,8H2,1H3
InChIKeySWWSYLXCIMWBNJ-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-oxo-4,6a,11,13-tetrahydro-5H-thieno[2',3':5,6][1,3]thiazocino[2,3-a]isoindol-4-yl acetate
CID 3414193
2-Thiophenecarboxylic acid 2-(1,3-dioxo-2-isoindolyl)ethyl ester
CID 730698
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl thiophene-2-carboxylate
CID 895701
Methyl 2-({[2-(dimethylamino)ethyl][(3-methyl-2-thienyl)methyl]amino}carbonyl)benzoate
CID 46992722
2-{[5-(Tetrahydro-2-furanyl)-2-thienyl]carbonyl}isoindoline
CID 72925180
(1,3-dioxoisoindol-2-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4535588
Methyl 2-(1,3-dioxoisoindol-2-yl)thiophene-3-carboxylate
CID 2808587
(1,3-Dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
CID 3949218
1'-(thiophene-3-carbonyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 72719168
1'-(4-methylthiophene-2-carbonyl)-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
CID 76148755
Methyl 2-amino-5-((1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)methyl)-4-methylthiophene-3-carboxylate
CID 5325684
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(thiophen-3-yl)acetate
CID 10446752

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate (CID 5038538) is (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is SWWSYLXCIMWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-9-6-7-12(21-9)15(19)20-8-16-13(17)10-4-2-3-5-11(10)14(16)18/h2-7H,8H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 5038538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).