4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C21H20N4O3S — CID 26955897

About 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 26955897) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 26955897
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)Nc2cccc(N3CCCC3=O)c2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C21H20N4O3S/c1-12-17-20(23-15-7-3-10-25(15)21(17)28)29-18(12)19(27)22-13-5-2-6-14(11-13)24-9-4-8-16(24)26/h2,5-6,11H,3-4,7-10H2,1H3,(H,22,27)
• InChIKey: JDDQRSVYNSMUBT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 26955897) is 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cccc(N3CCCC3=O)c2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is JDDQRSVYNSMUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-17-20(23-15-7-3-10-25(15)21(17)28)29-18(12)19(27)22-13-5-2-6-14(11-13)24-9-4-8-16(24)26/h2,5-6,11H,3-4,7-10H2,1H3,(H,22,27).

What are the key properties of 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 26955897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).