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

C19H20F3N3O2S — CID 138680430

IUPAC2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C19H20F3N3O2S/c1-23-14(9-16(26)24-4-6-27-7-5-24)15-8-11(10-25(15)19(23)28)17-12(20)2-3-13(21)18(17)22/h2-3,11H,4-10H2,1H3
InChIKeyRXGARFCQVCDVFW-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.71
Rot. Bonds3

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

2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 138680430) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID138680430
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone
SMILESCn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C19H20F3N3O2S/c1-23-14(9-16(26)24-4-6-27-7-5-24)15-8-11(10-25(15)19(23)28)17-12(20)2-3-13(21)18(17)22/h2-3,11H,4-10H2,1H3
InChIKeyRXGARFCQVCDVFW-UHFFFAOYSA-N
XLogP2.71
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.71
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 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone (CID 138680430) is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is Cn1c(CC(=O)N2CCOCC2)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is RXGARFCQVCDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-23-14(9-16(26)24-4-6-27-7-5-24)15-8-11(10-25(15)19(23)28)17-12(20)2-3-13(21)18(17)22/h2-3,11H,4-10H2,1H3.
What are the key properties of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone?
2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 411.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 138680430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).