(4-methylsulfanylphenyl)methyl 2-benzamidoacetate

C17H17NO3S — CID 7783424

IUPAC(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
SMILESCSc1ccc(COC(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-22-15-9-7-13(8-10-15)12-21-16(19)11-18-17(20)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)
InChIKeyDEJCOBOMKUHOEL-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.88
Rot. Bonds6

About (4-methylsulfanylphenyl)methyl 2-benzamidoacetate

(4-methylsulfanylphenyl)methyl 2-benzamidoacetate (PubChem CID 7783424) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-benzamidoacetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
PubChem CID7783424
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(4-methylsulfanylphenyl)methyl 2-benzamidoacetate
SMILESCSc1ccc(COC(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-22-15-9-7-13(8-10-15)12-21-16(19)11-18-17(20)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)
InChIKeyDEJCOBOMKUHOEL-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-benzamidoacetate;ethane
CID 142836612
(4-methylsulfanylphenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884966
(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 31457139
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2960892
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739
(3,4-dichlorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 3496374

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-benzamidoacetate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-benzamidoacetate (CID 7783424) is (4-methylsulfanylphenyl)methyl 2-benzamidoacetate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-benzamidoacetate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-benzamidoacetate is CSc1ccc(COC(=O)CNC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-benzamidoacetate?
The InChIKey is DEJCOBOMKUHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22-15-9-7-13(8-10-15)12-21-16(19)11-18-17(20)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20).
What are the key properties of (4-methylsulfanylphenyl)methyl 2-benzamidoacetate?
(4-methylsulfanylphenyl)methyl 2-benzamidoacetate has a molecular weight of 315.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-benzamidoacetate is sourced from PubChem (CID 7783424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).