2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide

C18H13N7O5S — CID 46426249

About 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 46426249) has the molecular formula C18H13N7O5S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
• PubChem CID: 46426249
• Molecular Formula: C18H13N7O5S
• Molecular Weight: 439.41 g/mol
• Exact Mass: 439.07
• IUPAC Name: 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide
• SMILES: NC(=O)c1ccsc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C18H13N7O5S/c19-15(27)10-5-6-31-17(10)22-14(26)8-23-9-20-16-11(18(23)28)7-21-24(16)12-3-1-2-4-13(12)25(29)30/h1-7,9H,8H2,(H2,19,27)(H,22,26)
• InChIKey: DUXYZIIGYGHUHV-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 168.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide?

The IUPAC name of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide (CID 46426249) is 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.

What is the InChIKey of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide?

The InChIKey is DUXYZIIGYGHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O5S/c19-15(27)10-5-6-31-17(10)22-14(26)8-23-9-20-16-11(18(23)28)7-21-24(16)12-3-1-2-4-13(12)25(29)30/h1-7,9H,8H2,(H2,19,27)(H,22,26).

What are the key properties of 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide?

2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 46426249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).