dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate

C19H17NO4S — CID 102437798

IUPACdimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2Cc1ccccc1
InChIInChI=1S/C19H17NO4S/c1-23-18(21)13-14(19(22)24-2)16-17-12(8-9-25-17)15(13)20(16)10-11-6-4-3-5-7-11/h3-9,15-16H,10H2,1-2H3
InChIKeyBWAAFLSITFOIKO-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.00
Rot. Bonds4

About dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate

dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate (PubChem CID 102437798) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate
PubChem CID102437798
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namedimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2Cc1ccccc1
InChIInChI=1S/C19H17NO4S/c1-23-18(21)13-14(19(22)24-2)16-17-12(8-9-25-17)15(13)20(16)10-11-6-4-3-5-7-11/h3-9,15-16H,10H2,1-2H3
InChIKeyBWAAFLSITFOIKO-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate?
The IUPAC name of dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate (CID 102437798) is dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate?
The canonical SMILES for dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2c3sccc3C1N2Cc1ccccc1.
What is the InChIKey of dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate?
The InChIKey is BWAAFLSITFOIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-23-18(21)13-14(19(22)24-2)16-17-12(8-9-25-17)15(13)20(16)10-11-6-4-3-5-7-11/h3-9,15-16H,10H2,1-2H3.
What are the key properties of dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate?
dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-benzyl-3-thia-10-azatricyclo[5.2.1.02,6]deca-2(6),4,8-triene-8,9-dicarboxylate is sourced from PubChem (CID 102437798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).