N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H24N4O2S — CID 40571986

About N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 40571986) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 40571986
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: Cc1ccnc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C21H24N4O2S/c1-13(2)15(4)23-19(26)12-28-21-24-17-8-6-5-7-16(17)20(27)25(21)18-11-14(3)9-10-22-18/h5-11,13,15H,12H2,1-4H3,(H,23,26)/t15-/m0/s1
• InChIKey: WWAKCKSQPULAAD-HNNXBMFYSA-N
• XLogP: 3.34
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 40571986) is N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccnc(-n2c(SCC(=O)N[C@@H](C)C(C)C)nc3ccccc3c2=O)c1.

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

The InChIKey is WWAKCKSQPULAAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(2)15(4)23-19(26)12-28-21-24-17-8-6-5-7-16(17)20(27)25(21)18-11-14(3)9-10-22-18/h5-11,13,15H,12H2,1-4H3,(H,23,26)/t15-/m0/s1.

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

N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 396.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 40571986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).