3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol

C19H17N5OS — CID 146025558

IUPAC3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol
SMILESCC1CCCc2c1sc1ncnc(/N=N/c3c(O)[nH]c4ccccc34)c21
InChIInChI=1S/C19H17N5OS/c1-10-5-4-7-12-14-17(20-9-21-19(14)26-16(10)12)24-23-15-11-6-2-3-8-13(11)22-18(15)25/h2-3,6,8-10,22,25H,4-5,7H2,1H3/b24-23+
InChIKeyIICARYQQTNKAMN-WCWDXBQESA-N
MW363.45 g/mol
LogP5.73
Rot. Bonds2

About 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol

3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol (PubChem CID 146025558) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol
PubChem CID146025558
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol
SMILESCC1CCCc2c1sc1ncnc(/N=N/c3c(O)[nH]c4ccccc34)c21
InChIInChI=1S/C19H17N5OS/c1-10-5-4-7-12-14-17(20-9-21-19(14)26-16(10)12)24-23-15-11-6-2-3-8-13(11)22-18(15)25/h2-3,6,8-10,22,25H,4-5,7H2,1H3/b24-23+
InChIKeyIICARYQQTNKAMN-WCWDXBQESA-N
XLogP5.73
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol
CID 136748761
(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
CID 91055746
3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
CID 135852417
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 4577698
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1045419
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
3-[(4-tert-butylphenyl)diazenyl]-1H-indol-2-ol
CID 3565046
3-(pyridin-3-yldiazenyl)-1H-indol-2-ol
CID 136860029
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
3-[(3,5,6-trichloro-2-pyridinyl)diazenyl]-1H-indol-2-ol
CID 3629318
2-N,5-N-bis[(2-hydroxy-1H-indol-3-yl)imino]pyridine-2,5-dicarboxamide
CID 171983173
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol?
The IUPAC name of 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol (CID 146025558) is 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol?
The canonical SMILES for 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol is CC1CCCc2c1sc1ncnc(/N=N/c3c(O)[nH]c4ccccc34)c21.
What is the InChIKey of 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol?
The InChIKey is IICARYQQTNKAMN-WCWDXBQESA-N. The full InChI is InChI=1S/C19H17N5OS/c1-10-5-4-7-12-14-17(20-9-21-19(14)26-16(10)12)24-23-15-11-6-2-3-8-13(11)22-18(15)25/h2-3,6,8-10,22,25H,4-5,7H2,1H3/b24-23+.
What are the key properties of 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol?
3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol has a molecular weight of 363.45 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 146025558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).