3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one

C20H22F3N3O2S — CID 138680499

IUPAC3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCn1c(CCC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O2S/c1-24-15(4-5-17(27)25-6-8-28-9-7-25)16-10-12(11-26(16)20(24)29)18-13(21)2-3-14(22)19(18)23/h2-3,12H,4-11H2,1H3
InChIKeyLESHLMARQDWBEZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one

3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 138680499) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID138680499
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCn1c(CCC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O2S/c1-24-15(4-5-17(27)25-6-8-28-9-7-25)16-10-12(11-26(16)20(24)29)18-13(21)2-3-14(22)19(18)23/h2-3,12H,4-11H2,1H3
InChIKeyLESHLMARQDWBEZ-UHFFFAOYSA-N
XLogP3.10
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one (CID 138680499) is 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one is Cn1c(CCC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is LESHLMARQDWBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-24-15(4-5-17(27)25-6-8-28-9-7-25)16-10-12(11-26(16)20(24)29)18-13(21)2-3-14(22)19(18)23/h2-3,12H,4-11H2,1H3.
What are the key properties of 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 425.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 138680499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).