methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

C22H16N4O6S — CID 40883640

About methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate

methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 40883640) has the molecular formula C22H16N4O6S and a molecular weight of 464.46 g/mol. Its IUPAC name is methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 40883640
• Molecular Formula: C22H16N4O6S
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.08
• IUPAC Name: methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1
• InChI: InChI=1S/C22H16N4O6S/c1-32-22(29)13-5-7-15(8-6-13)24-18(27)10-25-12-23-20-19(21(25)28)17(11-33-20)14-3-2-4-16(9-14)26(30)31/h2-9,11-12H,10H2,1H3,(H,24,27)
• InChIKey: JBYQJJSYIMGBAF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 40883640) is methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1.

What is the InChIKey of methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

The InChIKey is JBYQJJSYIMGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6S/c1-32-22(29)13-5-7-15(8-6-13)24-18(27)10-25-12-23-20-19(21(25)28)17(11-33-20)14-3-2-4-16(9-14)26(30)31/h2-9,11-12H,10H2,1H3,(H,24,27).

What are the key properties of methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate?

methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 464.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40883640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).