methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate

C17H16FNO3S — CID 66995066

IUPACmethyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)cc1F
InChIInChI=1S/C17H16FNO3S/c1-10(2)9-22-14-5-4-11(6-12(14)8-19)15-7-13(18)16(23-15)17(20)21-3/h4-7,10H,9H2,1-3H3
InChIKeyGXNYKDYOAFDTKP-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.25
Rot. Bonds5

About methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate

methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate (PubChem CID 66995066) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate
PubChem CID66995066
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namemethyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)cc1F
InChIInChI=1S/C17H16FNO3S/c1-10(2)9-22-14-5-4-11(6-12(14)8-19)15-7-13(18)16(23-15)17(20)21-3/h4-7,10H,9H2,1-3H3
InChIKeyGXNYKDYOAFDTKP-UHFFFAOYSA-N
XLogP4.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate (CID 66995066) is methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)cc1F.
What is the InChIKey of methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate?
The InChIKey is GXNYKDYOAFDTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-10(2)9-22-14-5-4-11(6-12(14)8-19)15-7-13(18)16(23-15)17(20)21-3/h4-7,10H,9H2,1-3H3.
What are the key properties of methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate?
methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 66995066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).