7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C26H20N6O4S — CID 59802081

About 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59802081) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• PubChem CID: 59802081
• Molecular Formula: C26H20N6O4S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.13
• IUPAC Name: 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5csc6ccccc56)c[nH]c34)cc2N1
• InChI: InChI=1S/C26H20N6O4S/c33-21-11-36-19-6-5-14(7-18(19)32-21)8-28-26(35)24-23-22(30-13-31-24)17(10-27-23)25(34)29-9-15-12-37-20-4-2-1-3-16(15)20/h1-7,10,12-13,27H,8-9,11H2,(H,28,35)(H,29,34)(H,32,33)
• InChIKey: PQMRWKKWLYRZTO-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The IUPAC name of 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59802081) is 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

What is the SMILES notation for 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The canonical SMILES for 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)NCc5csc6ccccc56)c[nH]c34)cc2N1.

What is the InChIKey of 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

The InChIKey is PQMRWKKWLYRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c33-21-11-36-19-6-5-14(7-18(19)32-21)8-28-26(35)24-23-22(30-13-31-24)17(10-27-23)25(34)29-9-15-12-37-20-4-2-1-3-16(15)20/h1-7,10,12-13,27H,8-9,11H2,(H,28,35)(H,29,34)(H,32,33).

What are the key properties of 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?

7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 512.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1-benzothiophen-3-ylmethyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59802081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).