2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide

C27H35N5O3S — CID 4842988

About 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide

2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide (PubChem CID 4842988) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide
• PubChem CID: 4842988
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide
• SMILES: CC(C)(C)c1ccc(OCC(=O)NNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1
• InChI: InChI=1S/C27H35N5O3S/c1-27(2,3)18-8-10-19(11-9-18)35-17-23(33)30-31-25-24-20-6-4-5-7-21(20)36-26(24)29-22(28-25)16-32-12-14-34-15-13-32/h8-11H,4-7,12-17H2,1-3H3,(H,30,33)(H,28,29,31)
• InChIKey: FMBOJQUJSUSVLK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide?

The IUPAC name of 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide (CID 4842988) is 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide?

The canonical SMILES for 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide is CC(C)(C)c1ccc(OCC(=O)NNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1.

What is the InChIKey of 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide?

The InChIKey is FMBOJQUJSUSVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-27(2,3)18-8-10-19(11-9-18)35-17-23(33)30-31-25-24-20-6-4-5-7-21(20)36-26(24)29-22(28-25)16-32-12-14-34-15-13-32/h8-11H,4-7,12-17H2,1-3H3,(H,30,33)(H,28,29,31).

What are the key properties of 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide?

2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide has a molecular weight of 509.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-N'-[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 4842988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).