2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol

C24H30N4O2S — CID 136919440

About 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol

2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 136919440) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 136919440
• Molecular Formula: C24H30N4O2S
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.21
• IUPAC Name: 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
• SMILES: CCOc1cccc(/C=N\Nc2ncnc3sc4c(c23)C[C@H](C(C)(C)CC)CC4)c1O
• InChI: InChI=1S/C24H30N4O2S/c1-5-24(3,4)16-10-11-19-17(12-16)20-22(25-14-26-23(20)31-19)28-27-13-15-8-7-9-18(21(15)29)30-6-2/h7-9,13-14,16,29H,5-6,10-12H2,1-4H3,(H,25,26,28)/b27-13-/t16-/m1/s1
• InChIKey: JOJIOOVINFSSSJ-TWILBZOKSA-N
• XLogP: 5.78
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 136919440) is 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol is CCOc1cccc(/C=N\Nc2ncnc3sc4c(c23)C[C@H](C(C)(C)CC)CC4)c1O.

What is the InChIKey of 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The InChIKey is JOJIOOVINFSSSJ-TWILBZOKSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-24(3,4)16-10-11-19-17(12-16)20-22(25-14-26-23(20)31-19)28-27-13-15-8-7-9-18(21(15)29)30-6-2/h7-9,13-14,16,29H,5-6,10-12H2,1-4H3,(H,25,26,28)/b27-13-/t16-/m1/s1.

What are the key properties of 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol has a molecular weight of 438.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136919440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).