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

C22H17Cl2N5O2S — CID 136606027

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

2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136606027) has the molecular formula C22H17Cl2N5O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136606027
• Molecular Formula: C22H17Cl2N5O2S
• Molecular Weight: 486.38 g/mol
• Exact Mass: 485.05
• IUPAC Name: 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H17Cl2N5O2S/c23-12-7-8-13(15(24)10-12)20(30)26-19-11-17(18-6-3-9-32-18)28-29(19)22-25-16-5-2-1-4-14(16)21(31)27-22/h3,6-11H,1-2,4-5H2,(H,26,30)(H,25,27,31)
• InChIKey: SEPFDYAUBFGBID-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136606027) is 2,4-dichloro-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 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(Cl)cc1Cl.

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

The InChIKey is SEPFDYAUBFGBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2S/c23-12-7-8-13(15(24)10-12)20(30)26-19-11-17(18-6-3-9-32-18)28-29(19)22-25-16-5-2-1-4-14(16)21(31)27-22/h3,6-11H,1-2,4-5H2,(H,26,30)(H,25,27,31).

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

2,4-dichloro-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 486.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-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 136606027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).