N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide

C15H16N2O4S — CID 98290393

IUPACN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide
SMILESCCc1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3O2)cs1
InChIInChI=1S/C15H16N2O4S/c1-2-8-5-7(6-22-8)13(18)16-17-14(19)11-9-3-4-10(21-9)12(11)15(17)20/h5-6,9-12H,2-4H2,1H3,(H,16,18)/t9-,10-,11-,12+/m0/s1
InChIKeyJIBXFNHOEJZNFZ-FIQHERPVSA-N
MW320.37 g/mol
LogP1.12
Rot. Bonds3

About N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide

N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide (PubChem CID 98290393) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide
PubChem CID98290393
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide
SMILESCCc1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3O2)cs1
InChIInChI=1S/C15H16N2O4S/c1-2-8-5-7(6-22-8)13(18)16-17-14(19)11-9-3-4-10(21-9)12(11)15(17)20/h5-6,9-12H,2-4H2,1H3,(H,16,18)/t9-,10-,11-,12+/m0/s1
InChIKeyJIBXFNHOEJZNFZ-FIQHERPVSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The IUPAC name of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide (CID 98290393) is N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The canonical SMILES for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide is CCc1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3O2)cs1.
What is the InChIKey of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The InChIKey is JIBXFNHOEJZNFZ-FIQHERPVSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-2-8-5-7(6-22-8)13(18)16-17-14(19)11-9-3-4-10(21-9)12(11)15(17)20/h5-6,9-12H,2-4H2,1H3,(H,16,18)/t9-,10-,11-,12+/m0/s1.
What are the key properties of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-ethylthiophene-3-carboxamide is sourced from PubChem (CID 98290393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).