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

C15H18N2O3S — CID 51569753

IUPACN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide
SMILESCCc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1
InChIInChI=1S/C15H18N2O3S/c1-2-10-7-9(8-21-10)13(18)16-17-14(19)11-5-3-4-6-12(11)15(17)20/h7-8,11-12H,2-6H2,1H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyJWKZIDXABNEZBT-RYUDHWBXSA-N
MW306.39 g/mol
LogP2.13
Rot. Bonds3

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

N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide (PubChem CID 51569753) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide
PubChem CID51569753
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide
SMILESCCc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1
InChIInChI=1S/C15H18N2O3S/c1-2-10-7-9(8-21-10)13(18)16-17-14(19)11-5-3-4-6-12(11)15(17)20/h7-8,11-12H,2-6H2,1H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyJWKZIDXABNEZBT-RYUDHWBXSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The IUPAC name of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide (CID 51569753) is N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The canonical SMILES for N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide is CCc1cc(C(=O)NN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cs1.
What is the InChIKey of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
The InChIKey is JWKZIDXABNEZBT-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-10-7-9(8-21-10)13(18)16-17-14(19)11-5-3-4-6-12(11)15(17)20/h7-8,11-12H,2-6H2,1H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide?
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-5-ethylthiophene-3-carboxamide is sourced from PubChem (CID 51569753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).