5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione

C23H31N3O2S — CID 87951606

IUPAC5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione
SMILESCCCCCNc1nc(CC)c(-c2cc3c(cc2OC)C(=S)CC3)nc1COC
InChIInChI=1S/C23H31N3O2S/c1-5-7-8-11-24-23-19(14-27-3)25-22(18(6-2)26-23)17-12-15-9-10-21(29)16(15)13-20(17)28-4/h12-13H,5-11,14H2,1-4H3,(H,24,26)
InChIKeyALVFQLNQMXWLMH-UHFFFAOYSA-N
MW413.59 g/mol
LogP5.13
Rot. Bonds10

About 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione

5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione (PubChem CID 87951606) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione.

Molecular Properties

Compound Name5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione
PubChem CID87951606
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione
SMILESCCCCCNc1nc(CC)c(-c2cc3c(cc2OC)C(=S)CC3)nc1COC
InChIInChI=1S/C23H31N3O2S/c1-5-7-8-11-24-23-19(14-27-3)25-22(18(6-2)26-23)17-12-15-9-10-21(29)16(15)13-20(17)28-4/h12-13H,5-11,14H2,1-4H3,(H,24,26)
InChIKeyALVFQLNQMXWLMH-UHFFFAOYSA-N
XLogP5.13
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethoxy-2-methoxyphenyl)-3-ethyl-6-methoxy-N-pentylpyrazin-2-amine
CID 70104981
3,6-diethyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-pentan-2-ylpyrazin-2-amine
CID 22278704
3-[[3,6-diethyl-5-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-yl]amino]butan-1-ol
CID 22278698
3,6-diethyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-pyridin-2-ylpyrazin-2-amine
CID 22278807
3,6-diethyl-N-(3-methoxy-1-phenylpropyl)-5-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-amine
CID 22278714
2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide
CID 22278763
6-butoxy-4-N-hexyl-2-(methoxymethyl)pyrimidine-4,5-diamine
CID 82458664
2-ethyl-6-methoxy-4-N-pentylpyrimidine-4,5-diamine
CID 82455609
1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4662643
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
N-decyl-4,6-dimethoxypyrimidin-2-amine
CID 115355214
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione?
The IUPAC name of 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione (CID 87951606) is 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione.
What is the SMILES notation for 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione?
The canonical SMILES for 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione is CCCCCNc1nc(CC)c(-c2cc3c(cc2OC)C(=S)CC3)nc1COC.
What is the InChIKey of 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione?
The InChIKey is ALVFQLNQMXWLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-5-7-8-11-24-23-19(14-27-3)25-22(18(6-2)26-23)17-12-15-9-10-21(29)16(15)13-20(17)28-4/h12-13H,5-11,14H2,1-4H3,(H,24,26).
What are the key properties of 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione?
5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione has a molecular weight of 413.59 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-6-(methoxymethyl)-5-(pentylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydroindene-1-thione is sourced from PubChem (CID 87951606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).