2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide

C14H22N2O2S — CID 114392312

IUPAC2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCCC(CC)(C(N)=S)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C14H22N2O2S/c1-4-14(5-2,13(15)19)16-11(17)9-6-8(3)7-10(9)12(16)18/h8-10H,4-7H2,1-3H3,(H2,15,19)
InChIKeyQBMNAZARHWUQBD-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.86
Rot. Bonds4

About 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide

2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (PubChem CID 114392312) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
PubChem CID114392312
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
SMILESCCC(CC)(C(N)=S)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C14H22N2O2S/c1-4-14(5-2,13(15)19)16-11(17)9-6-8(3)7-10(9)12(16)18/h8-10H,4-7H2,1-3H3,(H2,15,19)
InChIKeyQBMNAZARHWUQBD-UHFFFAOYSA-N
XLogP1.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The IUPAC name of 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide (CID 114392312) is 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The canonical SMILES for 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is CCC(CC)(C(N)=S)N1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
The InChIKey is QBMNAZARHWUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-14(5-2,13(15)19)16-11(17)9-6-8(3)7-10(9)12(16)18/h8-10H,4-7H2,1-3H3,(H2,15,19).
What are the key properties of 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide?
2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide has a molecular weight of 282.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide is sourced from PubChem (CID 114392312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).