(2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H29BrN2O3S — CID 26875117

About (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26875117) has the molecular formula C23H29BrN2O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 26875117
• Molecular Formula: C23H29BrN2O3S
• Molecular Weight: 493.47 g/mol
• Exact Mass: 492.11
• IUPAC Name: (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCOc1cc(Br)cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)c1O
• InChI: InChI=1S/C23H29BrN2O3S/c1-5-23(3,4)12-7-8-14-17(9-12)30-22-18(14)21(28)25-20(26-22)15-10-13(24)11-16(19(15)27)29-6-2/h10-12,20,26-27H,5-9H2,1-4H3,(H,25,28)/t12-,20+/m0/s1
• InChIKey: BNXSZPWAZQUQML-FKIZINRSSA-N
• XLogP: 6.01
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26875117) is (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(Br)cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C(C)(C)CC)C4)N2)c1O.

What is the InChIKey of (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is BNXSZPWAZQUQML-FKIZINRSSA-N. The full InChI is InChI=1S/C23H29BrN2O3S/c1-5-23(3,4)12-7-8-14-17(9-12)30-22-18(14)21(28)25-20(26-22)15-10-13(24)11-16(19(15)27)29-6-2/h10-12,20,26-27H,5-9H2,1-4H3,(H,25,28)/t12-,20+/m0/s1.

What are the key properties of (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 493.47 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-(5-bromo-3-ethoxy-2-hydroxyphenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26875117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).