2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol

C17H16N4O2S — CID 137283380

IUPAC2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N4O2S/c22-11-5-6-13(23)10(7-11)8-20-21-16-15-12-3-1-2-4-14(12)24-17(15)19-9-18-16/h5-9,22-23H,1-4H2,(H,18,19,21)/b20-8+
InChIKeySJXHWWNMOJJBKH-DNTJNYDQSA-N
MW340.41 g/mol
LogP3.43
Rot. Bonds3

About 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol

2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol (PubChem CID 137283380) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol
PubChem CID137283380
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N4O2S/c22-11-5-6-13(23)10(7-11)8-20-21-16-15-12-3-1-2-4-14(12)24-17(15)19-9-18-16/h5-9,22-23H,1-4H2,(H,18,19,21)/b20-8+
InChIKeySJXHWWNMOJJBKH-DNTJNYDQSA-N
XLogP3.43
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol (CID 137283380) is 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol is Oc1ccc(O)c(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol?
The InChIKey is SJXHWWNMOJJBKH-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-11-5-6-13(23)10(7-11)8-20-21-16-15-12-3-1-2-4-14(12)24-17(15)19-9-18-16/h5-9,22-23H,1-4H2,(H,18,19,21)/b20-8+.
What are the key properties of 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol?
2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol has a molecular weight of 340.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzene-1,4-diol is sourced from PubChem (CID 137283380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).