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

C28H28N2O4S — CID 2047257

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

2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2047257) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 2047257
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCc1ccc(OCCOc2cccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)c(OC)c1
• InChI: InChI=1S/C28H28N2O4S/c1-3-7-18-12-13-22(23(16-18)32-2)34-15-14-33-20-9-6-8-19(17-20)26-29-27(31)25-21-10-4-5-11-24(21)35-28(25)30-26/h3,6,8-9,12-13,16-17H,1,4-5,7,10-11,14-15H2,2H3,(H,29,30,31)
• InChIKey: BUHRYTDKPVHIPA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2047257) is 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCc1ccc(OCCOc2cccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)c(OC)c1.

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

The InChIKey is BUHRYTDKPVHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-3-7-18-12-13-22(23(16-18)32-2)34-15-14-33-20-9-6-8-19(17-20)26-29-27(31)25-21-10-4-5-11-24(21)35-28(25)30-26/h3,6,8-9,12-13,16-17H,1,4-5,7,10-11,14-15H2,2H3,(H,29,30,31).

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

2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 488.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2047257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).