6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

C23H18N4O4S — CID 27353527

About 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 27353527) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 27353527
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1sc2ncn(CC(=O)N3CCc4cc([N+](=O)[O-])ccc43)c(=O)c2c1-c1ccccc1
• InChI: InChI=1S/C23H18N4O4S/c1-14-20(15-5-3-2-4-6-15)21-22(32-14)24-13-25(23(21)29)12-19(28)26-10-9-16-11-17(27(30)31)7-8-18(16)26/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: DQGSYJFMDAAVLB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 98.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 27353527) is 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCc4cc([N+](=O)[O-])ccc43)c(=O)c2c1-c1ccccc1.

What is the InChIKey of 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is DQGSYJFMDAAVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-14-20(15-5-3-2-4-6-15)21-22(32-14)24-13-25(23(21)29)12-19(28)26-10-9-16-11-17(27(30)31)7-8-18(16)26/h2-8,11,13H,9-10,12H2,1H3.

What are the key properties of 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?

6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27353527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).