6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C23H21N5OS — CID 136875142

About 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 136875142) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• PubChem CID: 136875142
• Molecular Formula: C23H21N5OS
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.15
• IUPAC Name: 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• SMILES: CCc1ccc(-n2cnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1
• InChI: InChI=1S/C23H21N5OS/c1-3-15-8-10-17(11-9-15)27-13-24-20-19(22(27)30)21(29)26-23(25-20)28-14(2)12-16-6-4-5-7-18(16)28/h4-11,13-14H,3,12H2,1-2H3,(H,25,26,29)/t14-/m0/s1
• InChIKey: NSLQMUOZCYXSDV-AWEZNQCLSA-N
• XLogP: 4.48
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The IUPAC name of 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 136875142) is 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

What is the SMILES notation for 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The canonical SMILES for 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is CCc1ccc(-n2cnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1.

What is the InChIKey of 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The InChIKey is NSLQMUOZCYXSDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-3-15-8-10-17(11-9-15)27-13-24-20-19(22(27)30)21(29)26-23(25-20)28-14(2)12-16-6-4-5-7-18(16)28/h4-11,13-14H,3,12H2,1-2H3,(H,25,26,29)/t14-/m0/s1.

What are the key properties of 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136875142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).