methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate

C23H25NO5S — CID 129084137

IUPACmethyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1OCCN(C)C
InChIInChI=1S/C23H25NO5S/c1-24(2)12-14-29-22-20(17-11-13-28-15-17)10-9-18(21(22)23(25)27-3)16-30(26)19-7-5-4-6-8-19/h4-11,13,15H,12,14,16H2,1-3H3
InChIKeyJRDMOCOHAXDUNV-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.98
Rot. Bonds9

About methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate

methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate (PubChem CID 129084137) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
PubChem CID129084137
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Namemethyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1OCCN(C)C
InChIInChI=1S/C23H25NO5S/c1-24(2)12-14-29-22-20(17-11-13-28-15-17)10-9-18(21(22)23(25)27-3)16-30(26)19-7-5-4-6-8-19/h4-11,13,15H,12,14,16H2,1-3H3
InChIKeyJRDMOCOHAXDUNV-UHFFFAOYSA-N
XLogP3.98
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate?
The IUPAC name of methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate (CID 129084137) is methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate.
What is the SMILES notation for methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate?
The canonical SMILES for methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate is COC(=O)c1c(CS(=O)c2ccccc2)ccc(-c2ccoc2)c1OCCN(C)C.
What is the InChIKey of methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate?
The InChIKey is JRDMOCOHAXDUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-24(2)12-14-29-22-20(17-11-13-28-15-17)10-9-18(21(22)23(25)27-3)16-30(26)19-7-5-4-6-8-19/h4-11,13,15H,12,14,16H2,1-3H3.
What are the key properties of methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate?
methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate has a molecular weight of 427.52 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfinylmethyl)-2-[2-(dimethylamino)ethoxy]-3-(furan-3-yl)benzoate is sourced from PubChem (CID 129084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).