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

C13H17F3N2O2S — CID 103369008

IUPAC2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H17F3N2O2S/c1-2-6-3-7-8(4-6)12(20)18(11(7)19)5-9(10(17)21)13(14,15)16/h6-9H,2-5H2,1H3,(H2,17,21)
InChIKeyQKWZZCMOPSAKFX-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.87
Rot. Bonds4

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

2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369008) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369008
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H17F3N2O2S/c1-2-6-3-7-8(4-6)12(20)18(11(7)19)5-9(10(17)21)13(14,15)16/h6-9H,2-5H2,1H3,(H2,17,21)
InChIKeyQKWZZCMOPSAKFX-UHFFFAOYSA-N
XLogP1.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.87
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-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103369008) is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide is CCC1CC2C(=O)N(CC(C(N)=S)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is QKWZZCMOPSAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-2-6-3-7-8(4-6)12(20)18(11(7)19)5-9(10(17)21)13(14,15)16/h6-9H,2-5H2,1H3,(H2,17,21).
What are the key properties of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 322.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).