[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

C26H28N2O3S2 — CID 40873501

About [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate

[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 40873501) has the molecular formula C26H28N2O3S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
• PubChem CID: 40873501
• Molecular Formula: C26H28N2O3S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.15
• IUPAC Name: [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate
• SMILES: CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1
• InChI: InChI=1S/C26H28N2O3S2/c1-4-26(2,3)16-10-11-18-20(14-16)33-24-21(18)23(29)27-22(28-24)15-7-5-8-17(13-15)31-25(30)19-9-6-12-32-19/h5-9,12-13,16,22,28H,4,10-11,14H2,1-3H3,(H,27,29)/t16-,22-/m0/s1
• InChIKey: BDUJXAGOQYWNSO-AOMKIAJQSA-N
• XLogP: 6.42
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate (CID 40873501) is [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1.

What is the InChIKey of [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?

The InChIKey is BDUJXAGOQYWNSO-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H28N2O3S2/c1-4-26(2,3)16-10-11-18-20(14-16)33-24-21(18)23(29)27-22(28-24)15-7-5-8-17(13-15)31-25(30)19-9-6-12-32-19/h5-9,12-13,16,22,28H,4,10-11,14H2,1-3H3,(H,27,29)/t16-,22-/m0/s1.

What are the key properties of [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate?

[3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 480.66 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,7S)-7-(2-methylbutan-2-yl)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 40873501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).