[2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate

C24H21N3O7S2 — CID 177001231

About [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate

[2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate (PubChem CID 177001231) has the molecular formula C24H21N3O7S2 and a molecular weight of 527.58 g/mol. Its IUPAC name is [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate
• PubChem CID: 177001231
• Molecular Formula: C24H21N3O7S2
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.08
• IUPAC Name: [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate
• SMILES: COc1ccc(C2=Nc3sc4c(OS(=O)(=O)O)cccc4c3C(O)N2Cc2cnco2)c(C2CC2)c1
• InChI: InChI=1S/C24H21N3O7S2/c1-32-14-7-8-16(18(9-14)13-5-6-13)22-26-23-20(24(28)27(22)11-15-10-25-12-33-15)17-3-2-4-19(21(17)35-23)34-36(29,30)31/h2-4,7-10,12-13,24,28H,5-6,11H2,1H3,(H,29,30,31)
• InChIKey: KAFDINIXZISSEC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 134.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate?

The IUPAC name of [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate (CID 177001231) is [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate.

What is the SMILES notation for [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate?

The canonical SMILES for [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate is COc1ccc(C2=Nc3sc4c(OS(=O)(=O)O)cccc4c3C(O)N2Cc2cnco2)c(C2CC2)c1.

What is the InChIKey of [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate?

The InChIKey is KAFDINIXZISSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7S2/c1-32-14-7-8-16(18(9-14)13-5-6-13)22-26-23-20(24(28)27(22)11-15-10-25-12-33-15)17-3-2-4-19(21(17)35-23)34-36(29,30)31/h2-4,7-10,12-13,24,28H,5-6,11H2,1H3,(H,29,30,31).

What are the key properties of [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate?

[2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate has a molecular weight of 527.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyclopropyl-4-methoxyphenyl)-4-hydroxy-3-(1,3-oxazol-5-ylmethyl)-4H-[1]benzothiolo[2,3-d]pyrimidin-8-yl] hydrogen sulfate is sourced from PubChem (CID 177001231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).