ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate

C19H20F3IO3S2 — CID 163776593

IUPACethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(Oc2cc(C)c(I)c(C)c2)SCCC(F)(F)F)s1
InChIInChI=1S/C19H20F3IO3S2/c1-4-25-17(24)14-5-6-15(28-14)18(27-8-7-19(20,21)22)26-13-9-11(2)16(23)12(3)10-13/h5-6,9-10,18H,4,7-8H2,1-3H3
InChIKeyMKZUGLYXRVZCNZ-UHFFFAOYSA-N
MW544.40 g/mol
LogP6.91
Rot. Bonds8

About ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate

ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate (PubChem CID 163776593) has the molecular formula C19H20F3IO3S2 and a molecular weight of 544.40 g/mol. Its IUPAC name is ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate
PubChem CID163776593
Molecular FormulaC19H20F3IO3S2
Molecular Weight544.40 g/mol
Exact Mass543.99
IUPAC Nameethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(Oc2cc(C)c(I)c(C)c2)SCCC(F)(F)F)s1
InChIInChI=1S/C19H20F3IO3S2/c1-4-25-17(24)14-5-6-15(28-14)18(27-8-7-19(20,21)22)26-13-9-11(2)16(23)12(3)10-13/h5-6,9-10,18H,4,7-8H2,1-3H3
InChIKeyMKZUGLYXRVZCNZ-UHFFFAOYSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate (CID 163776593) is ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(Oc2cc(C)c(I)c(C)c2)SCCC(F)(F)F)s1.
What is the InChIKey of ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate?
The InChIKey is MKZUGLYXRVZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3IO3S2/c1-4-25-17(24)14-5-6-15(28-14)18(27-8-7-19(20,21)22)26-13-9-11(2)16(23)12(3)10-13/h5-6,9-10,18H,4,7-8H2,1-3H3.
What are the key properties of ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate?
ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate has a molecular weight of 544.40 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-iodo-3,5-dimethylphenoxy)-(3,3,3-trifluoropropylsulfanyl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 163776593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).