methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate

C18H12BrFO2S — CID 155683882

IUPACmethyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1sc(Br)cc1-c1ccccc1F
InChIInChI=1S/C18H12BrFO2S/c1-22-18(21)13-8-3-2-7-12(13)17-14(10-16(19)23-17)11-6-4-5-9-15(11)20/h2-10H,1H3
InChIKeyYHFRSTGGQJHVIX-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.77
Rot. Bonds3

About methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate

methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate (PubChem CID 155683882) has the molecular formula C18H12BrFO2S and a molecular weight of 391.26 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
PubChem CID155683882
Molecular FormulaC18H12BrFO2S
Molecular Weight391.26 g/mol
Exact Mass389.97
IUPAC Namemethyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1sc(Br)cc1-c1ccccc1F
InChIInChI=1S/C18H12BrFO2S/c1-22-18(21)13-8-3-2-7-12(13)17-14(10-16(19)23-17)11-6-4-5-9-15(11)20/h2-10H,1H3
InChIKeyYHFRSTGGQJHVIX-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate?
The IUPAC name of methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate (CID 155683882) is methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate is COC(=O)c1ccccc1-c1sc(Br)cc1-c1ccccc1F.
What is the InChIKey of methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate?
The InChIKey is YHFRSTGGQJHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFO2S/c1-22-18(21)13-8-3-2-7-12(13)17-14(10-16(19)23-17)11-6-4-5-9-15(11)20/h2-10H,1H3.
What are the key properties of methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate?
methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate has a molecular weight of 391.26 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate is sourced from PubChem (CID 155683882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).