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

C28H23N5O2S — CID 136606047

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

N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide (PubChem CID 136606047) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
• PubChem CID: 136606047
• Molecular Formula: C28H23N5O2S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide
• SMILES: O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H23N5O2S/c34-26(20-14-12-19(13-15-20)18-7-2-1-3-8-18)30-25-17-23(24-11-6-16-36-24)32-33(25)28-29-22-10-5-4-9-21(22)27(35)31-28/h1-3,6-8,11-17H,4-5,9-10H2,(H,30,34)(H,29,31,35)
• InChIKey: QRGCRWSOQJSBMO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide (CID 136606047) is N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide.

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

The canonical SMILES for N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide is O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is QRGCRWSOQJSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c34-26(20-14-12-19(13-15-20)18-7-2-1-3-8-18)30-25-17-23(24-11-6-16-36-24)32-33(25)28-29-22-10-5-4-9-21(22)27(35)31-28/h1-3,6-8,11-17H,4-5,9-10H2,(H,30,34)(H,29,31,35).

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

N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide has a molecular weight of 493.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-4-phenylbenzamide is sourced from PubChem (CID 136606047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).