dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate

C27H25N5O6S — CID 16860581

About dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 16860581) has the molecular formula C27H25N5O6S and a molecular weight of 547.59 g/mol. Its IUPAC name is dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 16860581
• Molecular Formula: C27H25N5O6S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.15
• IUPAC Name: dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC(=O)CC2CSc3nc4c(cnn4-c4ccc(C)c(C)c4)c(=O)n32)c1
• InChI: InChI=1S/C27H25N5O6S/c1-14-5-7-17(9-15(14)2)32-23-20(12-28-32)24(34)31-18(13-39-27(31)30-23)11-22(33)29-21-10-16(25(35)37-3)6-8-19(21)26(36)38-4/h5-10,12,18H,11,13H2,1-4H3,(H,29,33)
• InChIKey: UGSNDSICZVCXOF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 134.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 16860581) is dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CC2CSc3nc4c(cnn4-c4ccc(C)c(C)c4)c(=O)n32)c1.

What is the InChIKey of dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is UGSNDSICZVCXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S/c1-14-5-7-17(9-15(14)2)32-23-20(12-28-32)24(34)31-18(13-39-27(31)30-23)11-22(33)29-21-10-16(25(35)37-3)6-8-19(21)26(36)38-4/h5-10,12,18H,11,13H2,1-4H3,(H,29,33).

What are the key properties of dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 547.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 16860581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).