methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate

C22H21NO4S — CID 1319141

IUPACmethyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CSCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO4S/c1-26-22(25)13-27-20-10-6-16(7-11-20)14-28-15-21(24)23-19-9-8-17-4-2-3-5-18(17)12-19/h2-12H,13-15H2,1H3,(H,23,24)
InChIKeySUBCKHPKCWEJRC-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.26
Rot. Bonds8

About methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate

methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate (PubChem CID 1319141) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate
PubChem CID1319141
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CSCC(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21NO4S/c1-26-22(25)13-27-20-10-6-16(7-11-20)14-28-15-21(24)23-19-9-8-17-4-2-3-5-18(17)12-19/h2-12H,13-15H2,1H3,(H,23,24)
InChIKeySUBCKHPKCWEJRC-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate (CID 1319141) is methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate is COC(=O)COc1ccc(CSCC(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate?
The InChIKey is SUBCKHPKCWEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-26-22(25)13-27-20-10-6-16(7-11-20)14-28-15-21(24)23-19-9-8-17-4-2-3-5-18(17)12-19/h2-12H,13-15H2,1H3,(H,23,24).
What are the key properties of methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate?
methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate has a molecular weight of 395.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylmethyl]phenoxy]acetate is sourced from PubChem (CID 1319141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).