N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide

C23H25ClN4O2S2 — CID 3189342

About N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide

N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide (PubChem CID 3189342) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide
• PubChem CID: 3189342
• Molecular Formula: C23H25ClN4O2S2
• Molecular Weight: 489.07 g/mol
• Exact Mass: 488.11
• IUPAC Name: N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide
• SMILES: CC(C)(C)C1CCc2c(sc3ncnc(SCC(=O)NNC(=O)c4ccc(Cl)cc4)c23)C1
• InChI: InChI=1S/C23H25ClN4O2S2/c1-23(2,3)14-6-9-16-17(10-14)32-22-19(16)21(25-12-26-22)31-11-18(29)27-28-20(30)13-4-7-15(24)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: ZIMCIKDEKBIXCD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.07
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide?

The IUPAC name of N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide (CID 3189342) is N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide.

What is the SMILES notation for N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide?

The canonical SMILES for N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide is CC(C)(C)C1CCc2c(sc3ncnc(SCC(=O)NNC(=O)c4ccc(Cl)cc4)c23)C1.

What is the InChIKey of N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide?

The InChIKey is ZIMCIKDEKBIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S2/c1-23(2,3)14-6-9-16-17(10-14)32-22-19(16)21(25-12-26-22)31-11-18(29)27-28-20(30)13-4-7-15(24)8-5-13/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,27,29)(H,28,30).

What are the key properties of N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide?

N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide has a molecular weight of 489.07 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide is sourced from PubChem (CID 3189342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).