5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one

C18H17BrN2OS — CID 23411731

About 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one

5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 23411731) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 23411731
• Molecular Formula: C18H17BrN2OS
• Molecular Weight: 389.32 g/mol
• Exact Mass: 388.02
• IUPAC Name: 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: C=C(C)Cn1cnc2sc(CC)c(-c3ccc(Br)cc3)c2c1=O
• InChI: InChI=1S/C18H17BrN2OS/c1-4-14-15(12-5-7-13(19)8-6-12)16-17(23-14)20-10-21(18(16)22)9-11(2)3/h5-8,10H,2,4,9H2,1,3H3
• InChIKey: JJNRMLRNHBJYAI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 34.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.32
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one (CID 23411731) is 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one is C=C(C)Cn1cnc2sc(CC)c(-c3ccc(Br)cc3)c2c1=O.

What is the InChIKey of 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is JJNRMLRNHBJYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c1-4-14-15(12-5-7-13(19)8-6-12)16-17(23-14)20-10-21(18(16)22)9-11(2)3/h5-8,10H,2,4,9H2,1,3H3.

What are the key properties of 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one?

5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 389.32 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-6-ethyl-3-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).