2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

C22H22N4O3S2 — CID 37059324

About 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (PubChem CID 37059324) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• PubChem CID: 37059324
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2cccc(N3CCCC3=O)c2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C22H22N4O3S2/c1-25-21(29)19-15-7-3-8-16(15)31-20(19)24-22(25)30-12-17(27)23-13-5-2-6-14(11-13)26-10-4-9-18(26)28/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,23,27)
• InChIKey: BIHBFIIQYOTEAU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide (CID 37059324) is 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is Cn1c(SCC(=O)Nc2cccc(N3CCCC3=O)c2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

The InChIKey is BIHBFIIQYOTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-25-21(29)19-15-7-3-8-16(15)31-20(19)24-22(25)30-12-17(27)23-13-5-2-6-14(11-13)26-10-4-9-18(26)28/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,23,27).

What are the key properties of 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide?

2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 37059324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).