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

C20H17NO4S — CID 27903202

IUPAC[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4cccs4)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H17NO4S/c1-12-7-8-15-16(10-12)19(23)21(18(15)22)13-4-2-5-14(11-13)25-20(24)17-6-3-9-26-17/h2-7,9,11,15-16H,8,10H2,1H3/t15-,16-/m1/s1
InChIKeyDZPOPIBGIOUHAJ-HZPDHXFCSA-N
MW367.43 g/mol
LogP3.81
Rot. Bonds3

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

[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 27903202) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID27903202
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4cccs4)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C20H17NO4S/c1-12-7-8-15-16(10-12)19(23)21(18(15)22)13-4-2-5-14(11-13)25-20(24)17-6-3-9-26-17/h2-7,9,11,15-16H,8,10H2,1H3/t15-,16-/m1/s1
InChIKeyDZPOPIBGIOUHAJ-HZPDHXFCSA-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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Related Compounds

[4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3506619
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779
[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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
[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
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3631884
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate (CID 27903202) is [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate is CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)c4cccs4)c3)C(=O)[C@@H]2C1.
What is the InChIKey of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is DZPOPIBGIOUHAJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-12-7-8-15-16(10-12)19(23)21(18(15)22)13-4-2-5-14(11-13)25-20(24)17-6-3-9-26-17/h2-7,9,11,15-16H,8,10H2,1H3/t15-,16-/m1/s1.
What are the key properties of [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate?
[3-[(3aR,7aR)-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 [3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 27903202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).