1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea

C21H25N5O5S — CID 146610704

About 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea

1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea (PubChem CID 146610704) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
• PubChem CID: 146610704
• Molecular Formula: C21H25N5O5S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.16
• IUPAC Name: 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
• SMILES: CCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5=O)CCC4)cnn2C1
• InChI: InChI=1S/C21H25N5O5S/c1-2-30-13-10-26-20(31-11-13)18(9-23-26)32(22,29)25-21(28)24-19-14-5-3-4-12(14)8-16-15(19)6-7-17(16)27/h8-9,13H,2-7,10-11H2,1H3,(H3,22,24,25,28,29)
• InChIKey: UTVWNAZRRXJKGP-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 137.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea?

The IUPAC name of 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea (CID 146610704) is 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea?

The canonical SMILES for 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea is CCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5=O)CCC4)cnn2C1.

What is the InChIKey of 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea?

The InChIKey is UTVWNAZRRXJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-2-30-13-10-26-20(31-11-13)18(9-23-26)32(22,29)25-21(28)24-19-14-5-3-4-12(14)8-16-15(19)6-7-17(16)27/h8-9,13H,2-7,10-11H2,1H3,(H3,22,24,25,28,29).

What are the key properties of 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea?

1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea has a molecular weight of 459.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea is sourced from PubChem (CID 146610704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).