dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate

C27H23NO5S — CID 12772127

IUPACdimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(c3ccccc3)SC1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C27H23NO5S/c1-32-23(29)21-22(24(30)33-2)27(19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)25(31)26(21,34-27)18-12-6-3-7-13-18/h3-17,21-22H,1-2H3
InChIKeyRNOKVMFJNMAHJT-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.11
Rot. Bonds5

About dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate

dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate (PubChem CID 12772127) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate
PubChem CID12772127
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Namedimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(c3ccccc3)SC1(c1ccccc1)C(=O)N2c1ccccc1
InChIInChI=1S/C27H23NO5S/c1-32-23(29)21-22(24(30)33-2)27(19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)25(31)26(21,34-27)18-12-6-3-7-13-18/h3-17,21-22H,1-2H3
InChIKeyRNOKVMFJNMAHJT-UHFFFAOYSA-N
XLogP4.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate (CID 12772127) is dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(c3ccccc3)SC1(c1ccccc1)C(=O)N2c1ccccc1.
What is the InChIKey of dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate?
The InChIKey is RNOKVMFJNMAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-32-23(29)21-22(24(30)33-2)27(19-14-8-4-9-15-19)28(20-16-10-5-11-17-20)25(31)26(21,34-27)18-12-6-3-7-13-18/h3-17,21-22H,1-2H3.
What are the key properties of dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate?
dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate has a molecular weight of 473.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate is sourced from PubChem (CID 12772127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).