N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H24N6O2S — CID 55843500

About N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 55843500) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 55843500
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: Cc1cccc(Cn2nccc2NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)c1
• InChI: InChI=1S/C27H24N6O2S/c1-18-6-5-7-20(14-18)16-32-23(11-13-29-32)31-25(34)17-36-27-30-22-9-4-3-8-21(22)26(35)33(27)24-15-19(2)10-12-28-24/h3-15H,16-17H2,1-2H3,(H,31,34)
• InChIKey: FZYHNCZMSCUQNP-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 55843500) is N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1cccc(Cn2nccc2NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)c1.

What is the InChIKey of N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is FZYHNCZMSCUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-18-6-5-7-20(14-18)16-32-23(11-13-29-32)31-25(34)17-36-27-30-22-9-4-3-8-21(22)26(35)33(27)24-15-19(2)10-12-28-24/h3-15H,16-17H2,1-2H3,(H,31,34).

What are the key properties of N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 496.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 55843500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).