[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate

C19H15NO4S — CID 3737327

IUPAC[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1cccs1
InChIInChI=1S/C19H15NO4S/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)24-19(23)16-6-3-11-25-16/h1-3,6-11,14-15H,4-5H2
InChIKeyLFVSVNVFFZFQRX-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.42
Rot. Bonds3

About [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate

[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (PubChem CID 3737327) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
PubChem CID3737327
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1cccs1
InChIInChI=1S/C19H15NO4S/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)24-19(23)16-6-3-11-25-16/h1-3,6-11,14-15H,4-5H2
InChIKeyLFVSVNVFFZFQRX-UHFFFAOYSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850
[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3506619
[4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] thiophene-2-carboxylate
CID 98339403
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 27903202
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-phenylacetate
CID 2925737
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 7279949
[4-(2-methylbutan-2-yl)phenyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2937709
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(4-bromophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 92538837
[3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] thiophene-2-carboxylate
CID 124723957

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (CID 3737327) is [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is O=C(Oc1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1cccs1.
What is the InChIKey of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is LFVSVNVFFZFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)24-19(23)16-6-3-11-25-16/h1-3,6-11,14-15H,4-5H2.
What are the key properties of [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3737327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).