3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride

C41H38ClN3O2S — CID 21329656

About 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride

3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride (PubChem CID 21329656) has the molecular formula C41H38ClN3O2S and a molecular weight of 672.29 g/mol. Its IUPAC name is 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
• PubChem CID: 21329656
• Molecular Formula: C41H38ClN3O2S
• Molecular Weight: 672.29 g/mol
• Exact Mass: 671.24
• IUPAC Name: 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride
• SMILES: CC1(C)SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1/C(Cl)=N/Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C41H38ClN3O2S/c1-40(2)36(37(42)43-27-29-23-25-34(26-24-29)47-28-30-15-7-3-8-16-30)45-38(46)35(39(45)48-40)44-41(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-26,35-36,39,44H,27-28H2,1-2H3/b43-37-
• InChIKey: WHLXAKQCUDDTFQ-KRVRMENKSA-N
• XLogP: 8.42
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.29
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The IUPAC name of 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride (CID 21329656) is 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride.

What is the SMILES notation for 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The canonical SMILES for 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride is CC1(C)SC2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1/C(Cl)=N/Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

The InChIKey is WHLXAKQCUDDTFQ-KRVRMENKSA-N. The full InChI is InChI=1S/C41H38ClN3O2S/c1-40(2)36(37(42)43-27-29-23-25-34(26-24-29)47-28-30-15-7-3-8-16-30)45-38(46)35(39(45)48-40)44-41(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-26,35-36,39,44H,27-28H2,1-2H3/b43-37-.

What are the key properties of 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride?

3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride has a molecular weight of 672.29 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-oxo-N-[(4-phenylmethoxyphenyl)methyl]-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboximidoyl chloride is sourced from PubChem (CID 21329656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).