2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

C17H16N4O3S — CID 134149757

IUPAC2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O
InChIInChI=1S/C17H16N4O3S/c22-9-5-6-12(23)11(7-9)16(24)21-20-15-14-10-3-1-2-4-13(10)25-17(14)19-8-18-15/h5-8,22-23H,1-4H2,(H,21,24)(H,18,19,20)
InChIKeyLSXFHOLDBJBRGI-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.74
Rot. Bonds3

About 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (PubChem CID 134149757) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
PubChem CID134149757
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O
InChIInChI=1S/C17H16N4O3S/c22-9-5-6-12(23)11(7-9)16(24)21-20-15-14-10-3-1-2-4-13(10)25-17(14)19-8-18-15/h5-8,22-23H,1-4H2,(H,21,24)(H,18,19,20)
InChIKeyLSXFHOLDBJBRGI-UHFFFAOYSA-N
XLogP2.74
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The IUPAC name of 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (CID 134149757) is 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is O=C(NNc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The InChIKey is LSXFHOLDBJBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-9-5-6-12(23)11(7-9)16(24)21-20-15-14-10-3-1-2-4-13(10)25-17(14)19-8-18-15/h5-8,22-23H,1-4H2,(H,21,24)(H,18,19,20).
What are the key properties of 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide has a molecular weight of 356.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 134149757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).