2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

C26H20N6O4S2 — CID 167629532

About 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one

2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (PubChem CID 167629532) has the molecular formula C26H20N6O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
• PubChem CID: 167629532
• Molecular Formula: C26H20N6O4S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
• SMILES: O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C26H20N6O4S2/c33-20(14-22-29-21(16-37-22)18-7-4-8-19(13-18)32(35)36)15-38-26-30-24-23(27-10-11-28-24)25(34)31(26)12-9-17-5-2-1-3-6-17/h1-8,10-11,13,16H,9,12,14-15H2
• InChIKey: QWXUIHLZFDVTKY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 133.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The IUPAC name of 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one (CID 167629532) is 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one.

What is the SMILES notation for 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The canonical SMILES for 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

The InChIKey is QWXUIHLZFDVTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S2/c33-20(14-22-29-21(16-37-22)18-7-4-8-19(13-18)32(35)36)15-38-26-30-24-23(27-10-11-28-24)25(34)31(26)12-9-17-5-2-1-3-6-17/h1-8,10-11,13,16H,9,12,14-15H2.

What are the key properties of 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one?

2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one has a molecular weight of 544.62 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one is sourced from PubChem (CID 167629532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).