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

C16H18N2O4S — CID 98290261

IUPACN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
SMILESCCCc1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3O2)cs1
InChIInChI=1S/C16H18N2O4S/c1-2-3-9-6-8(7-23-9)14(19)17-18-15(20)12-10-4-5-11(22-10)13(12)16(18)21/h6-7,10-13H,2-5H2,1H3,(H,17,19)/t10-,11-,12-,13+/m0/s1
InChIKeyGOQSIEOMOYVZKK-ZDEQEGDKSA-N
MW334.40 g/mol
LogP1.51
Rot. Bonds4

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

N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide (PubChem CID 98290261) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 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-propylthiophene-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-propylthiophene-3-carboxamide
PubChem CID98290261
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide
SMILESCCCc1cc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3O2)cs1
InChIInChI=1S/C16H18N2O4S/c1-2-3-9-6-8(7-23-9)14(19)17-18-15(20)12-10-4-5-11(22-10)13(12)16(18)21/h6-7,10-13H,2-5H2,1H3,(H,17,19)/t10-,11-,12-,13+/m0/s1
InChIKeyGOQSIEOMOYVZKK-ZDEQEGDKSA-N
XLogP1.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.51
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-propylthiophene-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-propylthiophene-3-carboxamide (CID 98290261) is N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-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-propylthiophene-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-propylthiophene-3-carboxamide is CCCc1cc(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-propylthiophene-3-carboxamide?
The InChIKey is GOQSIEOMOYVZKK-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-3-9-6-8(7-23-9)14(19)17-18-15(20)12-10-4-5-11(22-10)13(12)16(18)21/h6-7,10-13H,2-5H2,1H3,(H,17,19)/t10-,11-,12-,13+/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-propylthiophene-3-carboxamide?
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5-propylthiophene-3-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 1.51, 4 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-propylthiophene-3-carboxamide is sourced from PubChem (CID 98290261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).