methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate

C25H17F3INO2S2 — CID 21320799

IUPACmethyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(-c3cccc(I)c3)cc2)c(=S)c(-c2sccc2C(F)(F)F)c1
InChIInChI=1S/C25H17F3INO2S2/c1-32-22(31)14-30-12-19(16-7-5-15(6-8-16)17-3-2-4-18(29)11-17)23(33)20(13-30)24-21(9-10-34-24)25(26,27)28/h2-13H,14H2,1H3
InChIKeyFKHMRZIAEARVEI-UHFFFAOYSA-N
MW611.45 g/mol
LogP8.08
Rot. Bonds5

About methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate

methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate (PubChem CID 21320799) has the molecular formula C25H17F3INO2S2 and a molecular weight of 611.45 g/mol. Its IUPAC name is methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate
PubChem CID21320799
Molecular FormulaC25H17F3INO2S2
Molecular Weight611.45 g/mol
Exact Mass610.97
IUPAC Namemethyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate
SMILESCOC(=O)Cn1cc(-c2ccc(-c3cccc(I)c3)cc2)c(=S)c(-c2sccc2C(F)(F)F)c1
InChIInChI=1S/C25H17F3INO2S2/c1-32-22(31)14-30-12-19(16-7-5-15(6-8-16)17-3-2-4-18(29)11-17)23(33)20(13-30)24-21(9-10-34-24)25(26,27)28/h2-13H,14H2,1H3
InChIKeyFKHMRZIAEARVEI-UHFFFAOYSA-N
XLogP8.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate (CID 21320799) is methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate is COC(=O)Cn1cc(-c2ccc(-c3cccc(I)c3)cc2)c(=S)c(-c2sccc2C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate?
The InChIKey is FKHMRZIAEARVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3INO2S2/c1-32-22(31)14-30-12-19(16-7-5-15(6-8-16)17-3-2-4-18(29)11-17)23(33)20(13-30)24-21(9-10-34-24)25(26,27)28/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate?
methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate has a molecular weight of 611.45 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(3-iodophenyl)phenyl]-4-sulfanylidene-5-[3-(trifluoromethyl)thiophen-2-yl]-1-pyridinyl]acetate is sourced from PubChem (CID 21320799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).