4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C23H21N5O2S — CID 136605997

About 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605997) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605997
• Molecular Formula: C23H21N5O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.14
• IUPAC Name: 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)cc1
• InChI: InChI=1S/C23H21N5O2S/c1-14-8-10-15(11-9-14)21(29)25-20-13-18(19-7-4-12-31-19)27-28(20)23-24-17-6-3-2-5-16(17)22(30)26-23/h4,7-13H,2-3,5-6H2,1H3,(H,25,29)(H,24,26,30)
• InChIKey: JETYGTXXIFRZHY-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The IUPAC name of 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605997) is 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is Cc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)cc1.

What is the InChIKey of 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The InChIKey is JETYGTXXIFRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-8-10-15(11-9-14)21(29)25-20-13-18(19-7-4-12-31-19)27-28(20)23-24-17-6-3-2-5-16(17)22(30)26-23/h4,7-13H,2-3,5-6H2,1H3,(H,25,29)(H,24,26,30).

What are the key properties of 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).