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

C20H16ClNO4S — CID 4557981

IUPAC[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESCC1C=CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3cccs3)C(=O)C12
InChIInChI=1S/C20H16ClNO4S/c1-11-4-2-5-13-17(11)19(24)22(18(13)23)14-10-12(21)7-8-15(14)26-20(25)16-6-3-9-27-16/h2-4,6-11,13,17H,5H2,1H3
InChIKeyQROBEANUYRMQBA-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.32
Rot. Bonds3

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

[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (PubChem CID 4557981) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
PubChem CID4557981
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
SMILESCC1C=CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3cccs3)C(=O)C12
InChIInChI=1S/C20H16ClNO4S/c1-11-4-2-5-13-17(11)19(24)22(18(13)23)14-10-12(21)7-8-15(14)26-20(25)16-6-3-9-27-16/h2-4,6-11,13,17H,5H2,1H3
InChIKeyQROBEANUYRMQBA-UHFFFAOYSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.32
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-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate (CID 4557981) is [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is CC1C=CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3cccs3)C(=O)C12.
What is the InChIKey of [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is QROBEANUYRMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-11-4-2-5-13-17(11)19(24)22(18(13)23)14-10-12(21)7-8-15(14)26-20(25)16-6-3-9-27-16/h2-4,6-11,13,17H,5H2,1H3.
What are the key properties of [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate?
[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 401.87 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4557981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).