N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H19N5O4S — CID 136604988

About N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136604988) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 136604988
• Molecular Formula: C22H19N5O4S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C2COc3ccccc3O2)n1
• InChI: InChI=1S/C22H19N5O4S/c1-2-13-10-20(28)25-22(23-13)27-19(11-14(26-27)18-8-5-9-32-18)24-21(29)17-12-30-15-6-3-4-7-16(15)31-17/h3-11,17H,2,12H2,1H3,(H,24,29)(H,23,25,28)
• InChIKey: MQJDHDJRVMXGMP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136604988) is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)C2COc3ccccc3O2)n1.

What is the InChIKey of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is MQJDHDJRVMXGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-2-13-10-20(28)25-22(23-13)27-19(11-14(26-27)18-8-5-9-32-18)24-21(29)17-12-30-15-6-3-4-7-16(15)31-17/h3-11,17H,2,12H2,1H3,(H,24,29)(H,23,25,28).

What are the key properties of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).