2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H22N2O4S — CID 98300733

IUPAC2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)sc2c1CCC2
InChIInChI=1S/C23H22N2O4S/c26-20(24-11-12-5-2-1-3-6-12)17-13-7-4-8-16(13)30-23(17)25-21(27)18-14-9-10-15(29-14)19(18)22(25)28/h1-3,5-6,14-15,18-19H,4,7-11H2,(H,24,26)/t14-,15-,18-,19-/m0/s1
InChIKeyODXAJUVPHCHZLB-LNMJFAINSA-N
MW422.51 g/mol
LogP2.83
Rot. Bonds4

About 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 98300733) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID98300733
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)sc2c1CCC2
InChIInChI=1S/C23H22N2O4S/c26-20(24-11-12-5-2-1-3-6-12)17-13-7-4-8-16(13)30-23(17)25-21(27)18-14-9-10-15(29-14)19(18)22(25)28/h1-3,5-6,14-15,18-19H,4,7-11H2,(H,24,26)/t14-,15-,18-,19-/m0/s1
InChIKeyODXAJUVPHCHZLB-LNMJFAINSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 124718291
methyl 2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98273735
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 98233742
methyl 2-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 7106430
(6R)-2-[(3aR,4R,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-cyclopropyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98336729
2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
CID 174006933
methyl 2-[(3R,3aS,6aR)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1188626
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55511475
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
N-[(2-chlorophenyl)methyl]-2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 20885010
N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6323641
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 98300733) is 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)sc2c1CCC2.
What is the InChIKey of 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is ODXAJUVPHCHZLB-LNMJFAINSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-20(24-11-12-5-2-1-3-6-12)17-13-7-4-8-16(13)30-23(17)25-21(27)18-14-9-10-15(29-14)19(18)22(25)28/h1-3,5-6,14-15,18-19H,4,7-11H2,(H,24,26)/t14-,15-,18-,19-/m0/s1.
What are the key properties of 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 98300733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).