methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O5S — CID 29092657

IUPACmethyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S/c1-28-21(27)17-14-8-4-5-9-15(14)29-18(17)22-16(24)10-11-23-19(25)12-6-2-3-7-13(12)20(23)26/h12-13H,2-11H2,1H3,(H,22,24)/t12-,13+
InChIKeyVIMAIHLTOOUNCF-BETUJISGSA-N
MW418.52 g/mol
LogP2.92
Rot. Bonds5

About methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 29092657) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID29092657
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H26N2O5S/c1-28-21(27)17-14-8-4-5-9-15(14)29-18(17)22-16(24)10-11-23-19(25)12-6-2-3-7-13(12)20(23)26/h12-13H,2-11H2,1H3,(H,22,24)/t12-,13+
InChIKeyVIMAIHLTOOUNCF-BETUJISGSA-N
XLogP2.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19591035
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98311567
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
ethyl (6R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98311002
ethyl (6R)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98311003
2-O-ethyl 4-O-methyl 5-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19590905
propan-2-yl 2-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3917814
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
(6R)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51608392
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 29092657) is methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VIMAIHLTOOUNCF-BETUJISGSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-28-21(27)17-14-8-4-5-9-15(14)29-18(17)22-16(24)10-11-23-19(25)12-6-2-3-7-13(12)20(23)26/h12-13H,2-11H2,1H3,(H,22,24)/t12-,13+.
What are the key properties of methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 29092657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).