(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

C24H27N3O5S — CID 40915700

About (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 40915700) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
• PubChem CID: 40915700
• Molecular Formula: C24H27N3O5S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.17
• IUPAC Name: (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
• SMILES: CC(C)(C)C1CCC(OC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)CC1
• InChI: InChI=1S/C24H27N3O5S/c1-24(2,3)16-7-9-18(10-8-16)32-20(28)12-26-14-25-22-21(23(26)29)19(13-33-22)15-5-4-6-17(11-15)27(30)31/h4-6,11,13-14,16,18H,7-10,12H2,1-3H3
• InChIKey: NMHYCHDWPZOYFE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?

The IUPAC name of (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 40915700) is (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

What is the SMILES notation for (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?

The canonical SMILES for (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is CC(C)(C)C1CCC(OC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)CC1.

What is the InChIKey of (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?

The InChIKey is NMHYCHDWPZOYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-24(2,3)16-7-9-18(10-8-16)32-20(28)12-26-14-25-22-21(23(26)29)19(13-33-22)15-5-4-6-17(11-15)27(30)31/h4-6,11,13-14,16,18H,7-10,12H2,1-3H3.

What are the key properties of (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?

(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 469.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 40915700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).