2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H27N3O4S — CID 42840091

About 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840091) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42840091
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C#CCOCC(O)CN(Cc1nc2scc(-c3cccc(OC)c3)c2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C23H27N3O4S/c1-5-9-30-13-17(27)11-26(15(2)3)12-20-24-22(28)21-19(14-31-23(21)25-20)16-7-6-8-18(10-16)29-4/h1,6-8,10,14-15,17,27H,9,11-13H2,2-4H3,(H,24,25,28)
• InChIKey: REZCJIDTKLLNLN-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	2.88
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840091) is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(Cc1nc2scc(-c3cccc(OC)c3)c2c(=O)[nH]1)C(C)C.

What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is REZCJIDTKLLNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-9-30-13-17(27)11-26(15(2)3)12-20-24-22(28)21-19(14-31-23(21)25-20)16-7-6-8-18(10-16)29-4/h1,6-8,10,14-15,17,27H,9,11-13H2,2-4H3,(H,24,25,28).

What are the key properties of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).