methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate

C25H21NO4S — CID 11464608

IUPACmethyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2oc(-c3cccc(OC)c3)cc2CSc2ccncc2)cc1
InChIInChI=1S/C25H21NO4S/c1-28-21-5-3-4-19(14-21)23-15-20(16-31-22-10-12-26-13-11-22)24(30-23)17-6-8-18(9-7-17)25(27)29-2/h3-15H,16H2,1-2H3
InChIKeyGILZSZIOOWRQTB-UHFFFAOYSA-N
MW431.51 g/mol
LogP6.10
Rot. Bonds7

About methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate

methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate (PubChem CID 11464608) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate
PubChem CID11464608
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Namemethyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2oc(-c3cccc(OC)c3)cc2CSc2ccncc2)cc1
InChIInChI=1S/C25H21NO4S/c1-28-21-5-3-4-19(14-21)23-15-20(16-31-22-10-12-26-13-11-22)24(30-23)17-6-8-18(9-7-17)25(27)29-2/h3-15H,16H2,1-2H3
InChIKeyGILZSZIOOWRQTB-UHFFFAOYSA-N
XLogP6.10
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate (CID 11464608) is methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate is COC(=O)c1ccc(-c2oc(-c3cccc(OC)c3)cc2CSc2ccncc2)cc1.
What is the InChIKey of methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate?
The InChIKey is GILZSZIOOWRQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-28-21-5-3-4-19(14-21)23-15-20(16-31-22-10-12-26-13-11-22)24(30-23)17-6-8-18(9-7-17)25(27)29-2/h3-15H,16H2,1-2H3.
What are the key properties of methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate?
methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3-methoxyphenyl)-3-(pyridin-4-ylsulfanylmethyl)furan-2-yl]benzoate is sourced from PubChem (CID 11464608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).