N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide

C16H20N2O3S — CID 5212353

IUPACN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h8,11-12H,3-7H2,1-2H3,(H,17,19)
InChIKeyNNCXVCNBBBLORB-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.44
Rot. Bonds3

About N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide

N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide (PubChem CID 5212353) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
PubChem CID5212353
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h8,11-12H,3-7H2,1-2H3,(H,17,19)
InChIKeyNNCXVCNBBBLORB-UHFFFAOYSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.44
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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The IUPAC name of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide (CID 5212353) is N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide is CCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C.
What is the InChIKey of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
The InChIKey is NNCXVCNBBBLORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-10-9(2)22-8-13(10)14(19)17-18-15(20)11-6-4-5-7-12(11)16(18)21/h8,11-12H,3-7H2,1-2H3,(H,17,19).
What are the key properties of N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide?
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-ethyl-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 5212353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).