2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate

C22H21N5O2S — CID 70250729

IUPAC2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate
SMILESCc1c(Cn2cnc3cncnc32)cccc1SCCOC(=O)Nc1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-16-17(13-27-15-25-19-12-23-14-24-21(19)27)6-5-9-20(16)30-11-10-29-22(28)26-18-7-3-2-4-8-18/h2-9,12,14-15H,10-11,13H2,1H3,(H,26,28)
InChIKeyRTCOJGSHBBKPDR-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate

2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate (PubChem CID 70250729) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate
PubChem CID70250729
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate
SMILESCc1c(Cn2cnc3cncnc32)cccc1SCCOC(=O)Nc1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-16-17(13-27-15-25-19-12-23-14-24-21(19)27)6-5-9-20(16)30-11-10-29-22(28)26-18-7-3-2-4-8-18/h2-9,12,14-15H,10-11,13H2,1H3,(H,26,28)
InChIKeyRTCOJGSHBBKPDR-UHFFFAOYSA-N
XLogP4.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate 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-[2-methyl-3-[(2-propylimidazol-1-yl)methyl]phenyl]sulfanylethyl N-phenylcarbamate
CID 10112190
2-[3-[(2-formylimidazol-1-yl)methyl]-2-methylphenoxy]ethyl N-phenylcarbamate
CID 142063358
2-[3-(benzimidazol-1-ylmethyl)-2-methylphenyl]sulfanylethyl N-hydrazinyl-N'-methylcarbamimidothioate
CID 142063374
ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
CID 87885358
9-[(4-methyl-2-pyridinyl)methyl]purine
CID 171791566
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
ethyl N-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]carbamate
CID 110179445
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389
ethyl N-[3-[(3-methylimidazo[4,5-b]pyridine-6-carbonyl)amino]phenyl]carbamate
CID 176507137

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate?
The IUPAC name of 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate (CID 70250729) is 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate.
What is the SMILES notation for 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate?
The canonical SMILES for 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate is Cc1c(Cn2cnc3cncnc32)cccc1SCCOC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate?
The InChIKey is RTCOJGSHBBKPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-16-17(13-27-15-25-19-12-23-14-24-21(19)27)6-5-9-20(16)30-11-10-29-22(28)26-18-7-3-2-4-8-18/h2-9,12,14-15H,10-11,13H2,1H3,(H,26,28).
What are the key properties of 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate?
2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate has a molecular weight of 419.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(purin-9-ylmethyl)phenyl]sulfanylethyl N-phenylcarbamate is sourced from PubChem (CID 70250729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).