[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C19H24Br2N2O3S — CID 102160114

About [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 102160114) has the molecular formula C19H24Br2N2O3S and a molecular weight of 520.29 g/mol. Its IUPAC name is [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 102160114
• Molecular Formula: C19H24Br2N2O3S
• Molecular Weight: 520.29 g/mol
• Exact Mass: 517.99
• IUPAC Name: [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCc2cc(CBr)cc(CBr)c2)N1
• InChI: InChI=1S/C19H24Br2N2O3S/c20-8-12-5-13(9-21)7-14(6-12)10-26-17(24)4-2-1-3-16-18-15(11-27-16)22-19(25)23-18/h5-7,15-16,18H,1-4,8-11H2,(H2,22,23,25)/t15-,16-,18-/m0/s1
• InChIKey: YZOAWQKZUCNHSB-BQFCYCMXSA-N
• XLogP: 4.25
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.29
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 102160114) is [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)OCc2cc(CBr)cc(CBr)c2)N1.

What is the InChIKey of [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is YZOAWQKZUCNHSB-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H24Br2N2O3S/c20-8-12-5-13(9-21)7-14(6-12)10-26-17(24)4-2-1-3-16-18-15(11-27-16)22-19(25)23-18/h5-7,15-16,18H,1-4,8-11H2,(H2,22,23,25)/t15-,16-,18-/m0/s1.

What are the key properties of [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

[3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 520.29 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(bromomethyl)phenyl]methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 102160114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).