ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate

C20H23NO2S — CID 141221666

IUPACethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2SC)Cc2ccccc2C1
InChIInChI=1S/C20H23NO2S/c1-3-23-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)24-2/h4-11,21H,3,12-14H2,1-2H3
InChIKeyUSZFXJGBAKKCLC-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate

ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate (PubChem CID 141221666) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
PubChem CID141221666
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2SC)Cc2ccccc2C1
InChIInChI=1S/C20H23NO2S/c1-3-23-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)24-2/h4-11,21H,3,12-14H2,1-2H3
InChIKeyUSZFXJGBAKKCLC-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-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 ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate (CID 141221666) is ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NCc2ccccc2SC)Cc2ccccc2C1.
What is the InChIKey of ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is USZFXJGBAKKCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-3-23-19(22)20(12-15-8-4-5-9-16(15)13-20)21-14-17-10-6-7-11-18(17)24-2/h4-11,21H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 341.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylsulfanylphenyl)methylamino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 141221666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).