[4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C24H21BrN2O4S — CID 26876247

About [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 26876247) has the molecular formula C24H21BrN2O4S and a molecular weight of 513.41 g/mol. Its IUPAC name is [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
• PubChem CID: 26876247
• Molecular Formula: C24H21BrN2O4S
• Molecular Weight: 513.41 g/mol
• Exact Mass: 512.04
• IUPAC Name: [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
• SMILES: C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)ccc2OC(=O)/C=C/c2ccco2)N3)C1
• InChI: InChI=1S/C24H21BrN2O4S/c1-13-4-7-16-19(11-13)32-24-21(16)23(29)26-22(27-24)17-12-14(25)5-8-18(17)31-20(28)9-6-15-3-2-10-30-15/h2-3,5-6,8-10,12-13,22,27H,4,7,11H2,1H3,(H,26,29)/b9-6+/t13-,22-/m0/s1
• InChIKey: IIIAIUFFERGRTQ-SRQNNRJESA-N
• XLogP: 5.70
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 26876247) is [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)ccc2OC(=O)/C=C/c2ccco2)N3)C1.

What is the InChIKey of [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?

The InChIKey is IIIAIUFFERGRTQ-SRQNNRJESA-N. The full InChI is InChI=1S/C24H21BrN2O4S/c1-13-4-7-16-19(11-13)32-24-21(16)23(29)26-22(27-24)17-12-14(25)5-8-18(17)31-20(28)9-6-15-3-2-10-30-15/h2-3,5-6,8-10,12-13,22,27H,4,7,11H2,1H3,(H,26,29)/b9-6+/t13-,22-/m0/s1.

What are the key properties of [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?

[4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 513.41 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(2S,7S)-7-methyl-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 26876247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).