ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate

C17H15F2IN4O2S — CID 155414723

IUPACethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1[nH]c(=S)n2c1CC(F)C2)n1cc2c(F)cc(I)cc2n1
InChIInChI=1S/C17H15F2IN4O2S/c1-2-26-16(25)15(14-13-3-8(18)6-23(13)17(27)21-14)24-7-10-11(19)4-9(20)5-12(10)22-24/h4-5,7-8,15H,2-3,6H2,1H3,(H,21,27)
InChIKeyFGFKFOIMYPIMFC-UHFFFAOYSA-N
MW504.30 g/mol
LogP3.69
Rot. Bonds4

About ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155414723) has the molecular formula C17H15F2IN4O2S and a molecular weight of 504.30 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID155414723
Molecular FormulaC17H15F2IN4O2S
Molecular Weight504.30 g/mol
Exact Mass503.99
IUPAC Nameethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1[nH]c(=S)n2c1CC(F)C2)n1cc2c(F)cc(I)cc2n1
InChIInChI=1S/C17H15F2IN4O2S/c1-2-26-16(25)15(14-13-3-8(18)6-23(13)17(27)21-14)24-7-10-11(19)4-9(20)5-12(10)22-24/h4-5,7-8,15H,2-3,6H2,1H3,(H,21,27)
InChIKeyFGFKFOIMYPIMFC-UHFFFAOYSA-N
XLogP3.69
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate (CID 155414723) is ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1[nH]c(=S)n2c1CC(F)C2)n1cc2c(F)cc(I)cc2n1.
What is the InChIKey of ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is FGFKFOIMYPIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IN4O2S/c1-2-26-16(25)15(14-13-3-8(18)6-23(13)17(27)21-14)24-7-10-11(19)4-9(20)5-12(10)22-24/h4-5,7-8,15H,2-3,6H2,1H3,(H,21,27).
What are the key properties of ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 504.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155414723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).