sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate

C20H21NO2S — CID 144503534

IUPACsulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C)cc2)C(CC(=O)OS)c2ccccc21
InChIInChI=1S/C20H21NO2S/c1-14-7-9-16(10-8-14)13-21-12-15(2)17-5-3-4-6-18(17)19(21)11-20(22)23-24/h3-10,19,24H,2,11-13H2,1H3
InChIKeyITXHPQXVRXRCBD-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.34
Rot. Bonds4

About sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate

sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate (PubChem CID 144503534) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate.

Molecular Properties

Compound Namesulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
PubChem CID144503534
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namesulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
SMILESC=C1CN(Cc2ccc(C)cc2)C(CC(=O)OS)c2ccccc21
InChIInChI=1S/C20H21NO2S/c1-14-7-9-16(10-8-14)13-21-12-15(2)17-5-3-4-6-18(17)19(21)11-20(22)23-24/h3-10,19,24H,2,11-13H2,1H3
InChIKeyITXHPQXVRXRCBD-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The IUPAC name of sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate (CID 144503534) is sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate.
What is the SMILES notation for sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The canonical SMILES for sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate is C=C1CN(Cc2ccc(C)cc2)C(CC(=O)OS)c2ccccc21.
What is the InChIKey of sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
The InChIKey is ITXHPQXVRXRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-14-7-9-16(10-8-14)13-21-12-15(2)17-5-3-4-6-18(17)19(21)11-20(22)23-24/h3-10,19,24H,2,11-13H2,1H3.
What are the key properties of sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate?
sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate has a molecular weight of 339.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate is sourced from PubChem (CID 144503534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).