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

C30H34N2O4S — CID 3312506

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

2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3312506) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3312506
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H34N2O4S/c1-30(2,3)20-11-13-21(14-12-20)35-16-7-17-36-23-15-10-19(18-24(23)34-4)27-31-28(33)26-22-8-5-6-9-25(22)37-29(26)32-27/h10-15,18H,5-9,16-17H2,1-4H3,(H,31,32,33)
• InChIKey: HLUILAWRQHTTGI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3312506) is 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCCOc1ccc(C(C)(C)C)cc1.

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

The InChIKey is HLUILAWRQHTTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-30(2,3)20-11-13-21(14-12-20)35-16-7-17-36-23-15-10-19(18-24(23)34-4)27-31-28(33)26-22-8-5-6-9-25(22)37-29(26)32-27/h10-15,18H,5-9,16-17H2,1-4H3,(H,31,32,33).

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

2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 518.68 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3312506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).