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

C20H17NO4S — CID 11903850

IUPAC[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
SMILESC[C@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)[C@H]12
InChIInChI=1S/C20H17NO4S/c1-12-4-2-5-15-17(12)19(23)21(18(15)22)13-7-9-14(10-8-13)25-20(24)16-6-3-11-26-16/h2-4,6-12,15,17H,5H2,1H3/t12-,15+,17+/m0/s1
InChIKeyAZNXRZJKYPNRLK-XGWLTEMNSA-N
MW367.43 g/mol
LogP3.67
Rot. Bonds3

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

[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 11903850) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID11903850
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
SMILESC[C@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)[C@H]12
InChIInChI=1S/C20H17NO4S/c1-12-4-2-5-15-17(12)19(23)21(18(15)22)13-7-9-14(10-8-13)25-20(24)16-6-3-11-26-16/h2-4,6-12,15,17H,5H2,1H3/t12-,15+,17+/m0/s1
InChIKeyAZNXRZJKYPNRLK-XGWLTEMNSA-N
XLogP3.67
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 ≤ 53.67
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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
[4-chloro-2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 4557981
[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-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 3-nitrobenzoate
CID 2924832
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 97267751
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7428585
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3608718
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate (CID 11903850) is [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate is C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)c4cccs4)cc3)C(=O)[C@H]12.
What is the InChIKey of [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is AZNXRZJKYPNRLK-XGWLTEMNSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-4-2-5-15-17(12)19(23)21(18(15)22)13-7-9-14(10-8-13)25-20(24)16-6-3-11-26-16/h2-4,6-12,15,17H,5H2,1H3/t12-,15+,17+/m0/s1.
What are the key properties of [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
[4-[(3aR,4S,7aR)-4-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 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 11903850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).