[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate

C20H17NO4S — CID 3506619

IUPAC[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESCC1=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C2C1
InChIInChI=1S/C20H17NO4S/c1-12-4-9-15-16(11-12)19(23)21(18(15)22)13-5-7-14(8-6-13)25-20(24)17-3-2-10-26-17/h2-8,10,15-16H,9,11H2,1H3
InChIKeyOHUGWADGBUTBRV-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.81
Rot. Bonds3

About [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate

[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (PubChem CID 3506619) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
PubChem CID3506619
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESCC1=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C2C1
InChIInChI=1S/C20H17NO4S/c1-12-4-9-15-16(11-12)19(23)21(18(15)22)13-5-7-14(8-6-13)25-20(24)17-3-2-10-26-17/h2-8,10,15-16H,9,11H2,1H3
InChIKeyOHUGWADGBUTBRV-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (CID 3506619) is [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is CC1=CCC2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)C2C1.
What is the InChIKey of [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is OHUGWADGBUTBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-4-9-15-16(11-12)19(23)21(18(15)22)13-5-7-14(8-6-13)25-20(24)17-3-2-10-26-17/h2-8,10,15-16H,9,11H2,1H3.
What are the key properties of [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3506619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).