methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate

C14H17Cl2NO3S — CID 23500784

IUPACmethyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate
SMILESCOC(=O)S1(NC(=O)Cc2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C14H17Cl2NO3S/c1-20-14(19)21(6-2-3-7-21)17-13(18)8-10-4-5-11(15)9-12(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyLBDYMBLZOYHXSS-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.93
Rot. Bonds2

About methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate

methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate (PubChem CID 23500784) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate
PubChem CID23500784
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Namemethyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate
SMILESCOC(=O)S1(NC(=O)Cc2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C14H17Cl2NO3S/c1-20-14(19)21(6-2-3-7-21)17-13(18)8-10-4-5-11(15)9-12(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyLBDYMBLZOYHXSS-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate (CID 23500784) is methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate is COC(=O)S1(NC(=O)Cc2ccc(Cl)cc2Cl)CCCC1.
What is the InChIKey of methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate?
The InChIKey is LBDYMBLZOYHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-20-14(19)21(6-2-3-7-21)17-13(18)8-10-4-5-11(15)9-12(10)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate?
methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate has a molecular weight of 350.27 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2,4-dichlorophenyl)acetyl]amino]thiolane-1-carboxylate is sourced from PubChem (CID 23500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).