ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate

C19H23NO4S — CID 2878634

IUPACethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C
InChIInChI=1S/C19H23NO4S/c1-6-24-19(23)15-11(4)12(5)25-18(15)20-16(21)13-7-9(2)10(3)8-14(13)17(20)22/h13-14H,6-8H2,1-5H3
InChIKeyIKNZKDSAYXMKKQ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.78
Rot. Bonds3

About ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate

ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2878634) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate
PubChem CID2878634
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C
InChIInChI=1S/C19H23NO4S/c1-6-24-19(23)15-11(4)12(5)25-18(15)20-16(21)13-7-9(2)10(3)8-14(13)17(20)22/h13-14H,6-8H2,1-5H3
InChIKeyIKNZKDSAYXMKKQ-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate (CID 2878634) is ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C.
What is the InChIKey of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IKNZKDSAYXMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-6-24-19(23)15-11(4)12(5)25-18(15)20-16(21)13-7-9(2)10(3)8-14(13)17(20)22/h13-14H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2878634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).