3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione

C20H20N4O2S — CID 57011049

IUPAC3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione
SMILESCOc1ccc(N2C(=S)c3ccccc3C2N=[N+]=[N-])cc1OC1CCCC1
InChIInChI=1S/C20H20N4O2S/c1-25-17-11-10-13(12-18(17)26-14-6-2-3-7-14)24-19(22-23-21)15-8-4-5-9-16(15)20(24)27/h4-5,8-12,14,19H,2-3,6-7H2,1H3
InChIKeyAPMVJGIDWRQYRA-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.52
Rot. Bonds5

About 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione

3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione (PubChem CID 57011049) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione.

Molecular Properties

Compound Name3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione
PubChem CID57011049
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione
SMILESCOc1ccc(N2C(=S)c3ccccc3C2N=[N+]=[N-])cc1OC1CCCC1
InChIInChI=1S/C20H20N4O2S/c1-25-17-11-10-13(12-18(17)26-14-6-2-3-7-14)24-19(22-23-21)15-8-4-5-9-16(15)20(24)27/h4-5,8-12,14,19H,2-3,6-7H2,1H3
InChIKeyAPMVJGIDWRQYRA-UHFFFAOYSA-N
XLogP5.52
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methoxy-3H-isoindol-1-one
CID 57240400
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 57249849
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
CID 57088865
ethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 57138770
2-(3-cyclopentyloxy-4-methoxyphenyl)-7-hydroxy-3-methyl-3H-isoindol-1-one
CID 57045932
6-amino-2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 57148496
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 67670844
2-cyclopentyloxy-1-methoxy-4-methylbenzene;ethane
CID 142884364
3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
CID 57121295
3-(cyclopropylmethyl)-2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-isoindol-1-one
CID 57121512
2-(3-cyclopentyloxy-4-methoxyphenyl)-6-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-3H-isoindol-1-one
CID 70162783
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-ethenyl-5,6-dimethyl-3H-isoindol-1-one
CID 142627972

Frequently Asked Questions

What is the IUPAC name of 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione?
The IUPAC name of 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione (CID 57011049) is 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione.
What is the SMILES notation for 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione?
The canonical SMILES for 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione is COc1ccc(N2C(=S)c3ccccc3C2N=[N+]=[N-])cc1OC1CCCC1.
What is the InChIKey of 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione?
The InChIKey is APMVJGIDWRQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-25-17-11-10-13(12-18(17)26-14-6-2-3-7-14)24-19(22-23-21)15-8-4-5-9-16(15)20(24)27/h4-5,8-12,14,19H,2-3,6-7H2,1H3.
What are the key properties of 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione?
3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione has a molecular weight of 380.47 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-(3-cyclopentyloxy-4-methoxyphenyl)-3H-isoindole-1-thione is sourced from PubChem (CID 57011049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).