2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C25H33N3O4S — CID 42839894

IUPAC2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C25H33N3O4S/c1-5-12-32-15-18(29)13-28(11-10-17(2)3)14-22-26-24(30)23-20(16-33-25(23)27-22)19-8-6-7-9-21(19)31-4/h5-9,16-18,29H,1,10-15H2,2-4H3,(H,26,27,30)
InChIKeyOJXLBJWUHUMUGN-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.07
Rot. Bonds13

About 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839894) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839894
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCOCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C25H33N3O4S/c1-5-12-32-15-18(29)13-28(11-10-17(2)3)14-22-26-24(30)23-20(16-33-25(23)27-22)19-8-6-7-9-21(19)31-4/h5-9,16-18,29H,1,10-15H2,2-4H3,(H,26,27,30)
InChIKeyOJXLBJWUHUMUGN-UHFFFAOYSA-N
XLogP4.07
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
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-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
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]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840026
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839977
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839884
2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839724
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839894) is 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C=CCOCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1.
What is the InChIKey of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OJXLBJWUHUMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-5-12-32-15-18(29)13-28(11-10-17(2)3)14-22-26-24(30)23-20(16-33-25(23)27-22)19-8-6-7-9-21(19)31-4/h5-9,16-18,29H,1,10-15H2,2-4H3,(H,26,27,30).
What are the key properties of 2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 471.62 g/mol, XLogP of 4.07, 13 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-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).