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

C18H22N2O5S — CID 8928542

IUPACmethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C
InChIInChI=1S/C18H22N2O5S/c1-10-9-14(26-15(10)18(24)25-2)19-13(21)7-8-20-16(22)11-5-3-4-6-12(11)17(20)23/h9,11-12H,3-8H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyDQIXWDUTPXJWPT-RYUDHWBXSA-N
MW378.45 g/mol
LogP2.35
Rot. Bonds5

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

methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 8928542) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID8928542
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C
InChIInChI=1S/C18H22N2O5S/c1-10-9-14(26-15(10)18(24)25-2)19-13(21)7-8-20-16(22)11-5-3-4-6-12(11)17(20)23/h9,11-12H,3-8H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyDQIXWDUTPXJWPT-RYUDHWBXSA-N
XLogP2.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methylbenzoate
CID 51472089
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
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
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate (CID 8928542) is methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C.
What is the InChIKey of methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is DQIXWDUTPXJWPT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10-9-14(26-15(10)18(24)25-2)19-13(21)7-8-20-16(22)11-5-3-4-6-12(11)17(20)23/h9,11-12H,3-8H2,1-2H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 8928542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).