2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H31N3O4S — CID 46018830

About 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018830) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 46018830
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCCC(O)CN(CCCOC)Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1
• InChI: InChI=1S/C24H31N3O4S/c1-4-5-7-18(28)14-27(12-6-13-30-2)15-21-25-23(29)22-20(16-32-24(22)26-21)17-8-10-19(31-3)11-9-17/h4,8-11,16,18,28H,1,5-7,12-15H2,2-3H3,(H,25,26,29)
• InChIKey: XTZZOZVOXSNEQK-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018830) is 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C=CCCC(O)CN(CCCOC)Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1.

What is the InChIKey of 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XTZZOZVOXSNEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-5-7-18(28)14-27(12-6-13-30-2)15-21-25-23(29)22-20(16-32-24(22)26-21)17-8-10-19(31-3)11-9-17/h4,8-11,16,18,28H,1,5-7,12-15H2,2-3H3,(H,25,26,29).

What are the key properties of 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.60 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).