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

C23H25N3O3S — CID 42840020

IUPAC2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
InChIInChI=1S/C23H25N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h2,4,6-9,15,17,27H,1,10-14H2,3H3,(H,24,25,28)
InChIKeyYIYFVASQLBIZNJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.96
Rot. Bonds10

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

2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840020) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840020
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC#CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1
InChIInChI=1S/C23H25N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h2,4,6-9,15,17,27H,1,10-14H2,3H3,(H,24,25,28)
InChIKeyYIYFVASQLBIZNJ-UHFFFAOYSA-N
XLogP2.96
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(morpholin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2096690
2-[(4-acetylpiperazin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2086263
6-methyl-2-(4-morpholinylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 7309622
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one;oxalic acid
CID 16242758
2-[[ethyl(methyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017894
2-(2-Morpholin-4-yl-2-oxoethyl)-5-phenyl-3-hydrothiopheno[2,3-d]pyrimidin-4-on e
CID 2095904
5-(3,4-dimethylphenyl)-2-(morpholin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017840
5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017921
5-(2,5-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017931
2-[(2-methoxyethylamino)methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3463697
5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714363

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840020) is 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]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)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C#CCOCC(O)CN(CC=C)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YIYFVASQLBIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-10-26(12-17(27)14-29-11-5-2)13-20-24-22(28)21-19(15-30-23(21)25-20)18-9-7-6-8-16(18)3/h2,4,6-9,15,17,27H,1,10-14H2,3H3,(H,24,25,28).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).