methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate

C25H25NO4S — CID 142844682

IUPACmethyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCCc1ccc(OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-29-25(28)22-9-5-6-10-23(22)31-16-15-19-11-13-21(14-12-19)30-18-24(27)26-17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27)
InChIKeyBEHJSNRWYGSMPS-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.50
Rot. Bonds10

About methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate

methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate (PubChem CID 142844682) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate
PubChem CID142844682
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namemethyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SCCc1ccc(OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-29-25(28)22-9-5-6-10-23(22)31-16-15-19-11-13-21(14-12-19)30-18-24(27)26-17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27)
InChIKeyBEHJSNRWYGSMPS-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633501
N-benzyl-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732905
N-benzyl-3-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]but-3-enamide
CID 4623952
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1122194
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
4-[2-(benzylamino)-2-oxoethoxy]benzamide
CID 7931534
methyl 4-[[[2-(4-carbamoylphenoxy)acetyl]amino]methyl]benzoate
CID 7931566
2-phenoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 47043812
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7478807
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate?
The IUPAC name of methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate (CID 142844682) is methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate?
The canonical SMILES for methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate is COC(=O)c1ccccc1SCCc1ccc(OCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate?
The InChIKey is BEHJSNRWYGSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-29-25(28)22-9-5-6-10-23(22)31-16-15-19-11-13-21(14-12-19)30-18-24(27)26-17-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3,(H,26,27).
What are the key properties of methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate?
methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate has a molecular weight of 435.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]ethylsulfanyl]benzoate is sourced from PubChem (CID 142844682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).