methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate

C12H14ClNO3S — CID 8552014

IUPACmethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-17-12(16)6-14-11(15)8-18-7-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyAHKFOWJNZRJZLV-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate (PubChem CID 8552014) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
PubChem CID8552014
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-17-12(16)6-14-11(15)8-18-7-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyAHKFOWJNZRJZLV-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
N-(2-chloroprop-2-enyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 113238688
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
2-[(4-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80710808
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate (CID 8552014) is methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
The InChIKey is AHKFOWJNZRJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-17-12(16)6-14-11(15)8-18-7-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate has a molecular weight of 287.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 8552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).