methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate

C23H23NO6S — CID 123536315

IUPACmethyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3CO)cc2)cc1
InChIInChI=1S/C23H23NO6S/c1-29-23(27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-12-22-20(13-25)21(26)11-19(30-22)14-31(2)28/h3-11,24-25H,12-14H2,1-2H3
InChIKeyKAMJWNNMFJKNNB-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.08
Rot. Bonds8

About methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate

methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate (PubChem CID 123536315) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
PubChem CID123536315
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Namemethyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3CO)cc2)cc1
InChIInChI=1S/C23H23NO6S/c1-29-23(27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-12-22-20(13-25)21(26)11-19(30-22)14-31(2)28/h3-11,24-25H,12-14H2,1-2H3
InChIKeyKAMJWNNMFJKNNB-UHFFFAOYSA-N
XLogP3.08
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate (CID 123536315) is methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)=O)cc(=O)c3CO)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
The InChIKey is KAMJWNNMFJKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-29-23(27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)24-12-22-20(13-25)21(26)11-19(30-22)14-31(2)28/h3-11,24-25H,12-14H2,1-2H3.
What are the key properties of methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate?
methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate has a molecular weight of 441.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-(hydroxymethyl)-6-(methylsulfinylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate is sourced from PubChem (CID 123536315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).