1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C26H23N5O2S — CID 136961159

About 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 136961159) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 136961159
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc4c(C)nn(Cc5ccccc5)c4s3)c2)n1
• InChI: InChI=1S/C26H23N5O2S/c1-3-19-13-23(32)29-24(27-19)18-10-7-11-20(12-18)28-25(33)22-14-21-16(2)30-31(26(21)34-22)15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,28,33)(H,27,29,32)
• InChIKey: PUWJBUNITJXDFI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 136961159) is 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc4c(C)nn(Cc5ccccc5)c4s3)c2)n1.

What is the InChIKey of 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is PUWJBUNITJXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-3-19-13-23(32)29-24(27-19)18-10-7-11-20(12-18)28-25(33)22-14-21-16(2)30-31(26(21)34-22)15-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3,(H,28,33)(H,27,29,32).

What are the key properties of 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 136961159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).