5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H31N3O6S — CID 42840026

About 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840026) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42840026
• Molecular Formula: C24H31N3O6S
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.19
• IUPAC Name: 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCOCC(O)CN(CCOC)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1
• InChI: InChI=1S/C24H31N3O6S/c1-5-9-33-14-17(28)12-27(8-10-30-2)13-21-25-23(29)22-18(15-34-24(22)26-21)16-6-7-19(31-3)20(11-16)32-4/h5-7,11,15,17,28H,1,8-10,12-14H2,2-4H3,(H,25,26,29)
• InChIKey: SRMUBPBFKMPZEQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840026) is 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCOCC(O)CN(CCOC)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1.

What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is SRMUBPBFKMPZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-9-33-14-17(28)12-27(8-10-30-2)13-21-25-23(29)22-18(15-34-24(22)26-21)16-6-7-19(31-3)20(11-16)32-4/h5-7,11,15,17,28H,1,8-10,12-14H2,2-4H3,(H,25,26,29).

What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 489.59 g/mol, XLogP of 2.68, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).