methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate

C21H20N4O5S — CID 55962645

About methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate

methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate (PubChem CID 55962645) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate
• PubChem CID: 55962645
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
• InChI: InChI=1S/C21H20N4O5S/c1-11-16-20(24-14-7-4-8-25(14)21(16)29)31-17(11)19(28)23-13-6-3-5-12(9-13)18(27)22-10-15(26)30-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: WILNHPTXXHYIDR-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate (CID 55962645) is methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1.

What is the InChIKey of methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate?

The InChIKey is WILNHPTXXHYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-11-16-20(24-14-7-4-8-25(14)21(16)29)31-17(11)19(28)23-13-6-3-5-12(9-13)18(27)22-10-15(26)30-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,22,27)(H,23,28).

What are the key properties of methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate?

methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate has a molecular weight of 440.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 55962645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).