1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

C20H25FN4O3S2 — CID 137453322

About 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea

1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (PubChem CID 137453322) has the molecular formula C20H25FN4O3S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.

Molecular Properties

• Compound Name: 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
• PubChem CID: 137453322
• Molecular Formula: C20H25FN4O3S2
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.14
• IUPAC Name: 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea
• SMILES: CNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1sc(C(C)(C)O)cc1F
• InChI: InChI=1S/C20H25FN4O3S2/c1-20(2,27)16-10-13(21)18(29-16)30(28,22-3)25-19(26)24-17-11-6-4-8-14(11)23-15-9-5-7-12(15)17/h10,27H,4-9H2,1-3H3,(H2,22,23,24,25,26,28)
• InChIKey: SXHYKMKKAZDBNI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?

The IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea (CID 137453322) is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea.

What is the SMILES notation for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?

The canonical SMILES for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is CNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1sc(C(C)(C)O)cc1F.

What is the InChIKey of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?

The InChIKey is SXHYKMKKAZDBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S2/c1-20(2,27)16-10-13(21)18(29-16)30(28,22-3)25-19(26)24-17-11-6-4-8-14(11)23-15-9-5-7-12(15)17/h10,27H,4-9H2,1-3H3,(H2,22,23,24,25,26,28).

What are the key properties of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea?

1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea has a molecular weight of 452.58 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 137453322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).