2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C25H26ClN3O4S — CID 42839884

IUPAC2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN(Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4S/c1-3-29(12-17(30)14-33-18-10-8-16(26)9-11-18)13-22-27-24(31)23-20(15-34-25(23)28-22)19-6-4-5-7-21(19)32-2/h4-11,15,17,30H,3,12-14H2,1-2H3,(H,27,28,31)
InChIKeyITETZTAHPZUHEY-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.58
Rot. Bonds10

About 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839884) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839884
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN(Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4S/c1-3-29(12-17(30)14-33-18-10-8-16(26)9-11-18)13-22-27-24(31)23-20(15-34-25(23)28-22)19-6-4-5-7-21(19)32-2/h4-11,15,17,30H,3,12-14H2,1-2H3,(H,27,28,31)
InChIKeyITETZTAHPZUHEY-UHFFFAOYSA-N
XLogP4.58
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
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-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
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
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839894
2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839724
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840119
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839884) is 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCN(Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ITETZTAHPZUHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-3-29(12-17(30)14-33-18-10-8-16(26)9-11-18)13-22-27-24(31)23-20(15-34-25(23)28-22)19-6-4-5-7-21(19)32-2/h4-11,15,17,30H,3,12-14H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 500.02 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).