N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H22N4O3S — CID 18581397

About N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18581397) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 18581397
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1
• InChI: InChI=1S/C23H22N4O3S/c1-15(28)16-6-4-8-17(12-16)25-21(29)14-31-22-19-9-5-10-20(19)27(23(30)26-22)13-18-7-2-3-11-24-18/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3,(H,25,29)
• InChIKey: KCTOGOSOEODWOQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18581397) is N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The InChIKey is KCTOGOSOEODWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15(28)16-6-4-8-17(12-16)25-21(29)14-31-22-19-9-5-10-20(19)27(23(30)26-22)13-18-7-2-3-11-24-18/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3,(H,25,29).

What are the key properties of N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).