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

C22H17N5O3S — CID 135912469

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

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 135912469) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 135912469
• Molecular Formula: C22H17N5O3S
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.11
• IUPAC Name: N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cc3ccccc3o2)[nH]c(=O)c1C
• InChI: InChI=1S/C22H17N5O3S/c1-12-13(2)23-22(25-20(12)28)27-19(11-15(26-27)18-8-5-9-31-18)24-21(29)17-10-14-6-3-4-7-16(14)30-17/h3-11H,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: YEBYBPNQXCSWPH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide (CID 135912469) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cc3ccccc3o2)[nH]c(=O)c1C.

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

The InChIKey is YEBYBPNQXCSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-12-13(2)23-22(25-20(12)28)27-19(11-15(26-27)18-8-5-9-31-18)24-21(29)17-10-14-6-3-4-7-16(14)30-17/h3-11H,1-2H3,(H,24,29)(H,23,25,28).

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

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135912469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).