2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H30N2O3S — CID 126267230

About 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 126267230) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 126267230
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)(C)c1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1
• InChI: InChI=1S/C28H30N2O3S/c1-28(2,3)19-10-14-21(15-11-19)33-17-16-32-20-12-8-18(9-13-20)25-29-26(31)24-22-6-4-5-7-23(22)34-27(24)30-25/h8-15H,4-7,16-17H2,1-3H3,(H,29,30,31)
• InChIKey: APGLTUUVNKVOOA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 126267230) is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)cc1.

What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is APGLTUUVNKVOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-28(2,3)19-10-14-21(15-11-19)33-17-16-32-20-12-8-18(9-13-20)25-29-26(31)24-22-6-4-5-7-23(22)34-27(24)30-25/h8-15H,4-7,16-17H2,1-3H3,(H,29,30,31).

What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 474.63 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126267230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).