2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate

C18H17NO3S — CID 58726870

IUPAC2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCSC1=NCc2ccccc21
InChIInChI=1S/C18H17NO3S/c1-21-16-9-5-4-8-15(16)18(20)22-10-11-23-17-14-7-3-2-6-13(14)12-19-17/h2-9H,10-12H2,1H3
InChIKeyXJAJEJWOLWSCIY-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.55
Rot. Bonds5

About 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate

2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate (PubChem CID 58726870) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate.

Molecular Properties

Compound Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate
PubChem CID58726870
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCSC1=NCc2ccccc21
InChIInChI=1S/C18H17NO3S/c1-21-16-9-5-4-8-15(16)18(20)22-10-11-23-17-14-7-3-2-6-13(14)12-19-17/h2-9H,10-12H2,1H3
InChIKeyXJAJEJWOLWSCIY-UHFFFAOYSA-N
XLogP3.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-Fluoro-2-methoxyphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805186
2-(3H-isoindol-1-ylsulfanyl)ethyl benzoate
CID 58726991
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
Ethenyl 2-(3-oxoisoindol-1-yl)oxybenzoate
CID 67823291
(2-Methoxyphenyl)-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 69039518
[2-(2-Methoxyphenyl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805177
(2-Methoxy-5-methylphenyl)methyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8955240
2-(2-Acetylphenoxy)ethyl 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 24341279
S-(3,4-dihydroisoquinolin-1-yl) 2-methoxybenzenecarbothioate
CID 134110593
Ethyl 5-(4-methoxy-3-methylbenzylidene)-2-[(2-methylbenzoyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135467509
Ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5E)-4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 136912013

Frequently Asked Questions

What is the IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate?
The IUPAC name of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate (CID 58726870) is 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate.
What is the SMILES notation for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate?
The canonical SMILES for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCSC1=NCc2ccccc21.
What is the InChIKey of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate?
The InChIKey is XJAJEJWOLWSCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-21-16-9-5-4-8-15(16)18(20)22-10-11-23-17-14-7-3-2-6-13(14)12-19-17/h2-9H,10-12H2,1H3.
What are the key properties of 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate?
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate has a molecular weight of 327.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-isoindol-1-ylsulfanyl)ethyl 2-methoxybenzoate is sourced from PubChem (CID 58726870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).