5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C26H28ClN3O3S — CID 46018742

IUPAC5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)CN(Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)CC(O)COc1ccccc1
InChIInChI=1S/C26H28ClN3O3S/c1-17(2)12-30(13-18(31)15-33-19-8-4-3-5-9-19)14-23-28-25(32)24-21(16-34-26(24)29-23)20-10-6-7-11-22(20)27/h3-11,16-18,31H,12-15H2,1-2H3,(H,28,29,32)
InChIKeyGTVRNIVDGYZTED-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.20
Rot. Bonds10

About 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018742) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018742
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)CN(Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)CC(O)COc1ccccc1
InChIInChI=1S/C26H28ClN3O3S/c1-17(2)12-30(13-18(31)15-33-19-8-4-3-5-9-19)14-23-28-25(32)24-21(16-34-26(24)29-23)20-10-6-7-11-22(20)27/h3-11,16-18,31H,12-15H2,1-2H3,(H,28,29,32)
InChIKeyGTVRNIVDGYZTED-UHFFFAOYSA-N
XLogP5.20
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195356
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839884
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840119
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839712
2-[[benzyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194892
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195385

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018742) is 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)CN(Cc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)CC(O)COc1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GTVRNIVDGYZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-17(2)12-30(13-18(31)15-33-19-8-4-3-5-9-19)14-23-28-25(32)24-21(16-34-26(24)29-23)20-10-6-7-11-22(20)27/h3-11,16-18,31H,12-15H2,1-2H3,(H,28,29,32).
What are the key properties of 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 498.05 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).