2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H29N3O4S — CID 42840010

About 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840010) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42840010
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C#CCOCC(O)CN(CCCOC)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
• InChI: InChI=1S/C24H29N3O4S/c1-4-11-31-15-18(28)13-27(10-7-12-30-3)14-21-25-23(29)22-20(16-32-24(22)26-21)19-9-6-5-8-17(19)2/h1,5-6,8-9,16,18,28H,7,10-15H2,2-3H3,(H,25,26,29)
• InChIKey: NFHGYTUIHOOKSV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.81
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)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840010) is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(CCCOC)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1.

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

The InChIKey is NFHGYTUIHOOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-11-31-15-18(28)13-27(10-7-12-30-3)14-21-25-23(29)22-20(16-32-24(22)26-21)19-9-6-5-8-17(19)2/h1,5-6,8-9,16,18,28H,7,10-15H2,2-3H3,(H,25,26,29).

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

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 455.58 g/mol, XLogP of 2.81, 12 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)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).