5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C28H33N3O3S — CID 42839474

IUPAC5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCN(Cc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)[nH]1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H33N3O3S/c1-19-10-11-22(14-20(19)2)24-18-35-28-26(24)27(33)29-25(30-28)17-31(12-7-13-34-3)16-23(32)15-21-8-5-4-6-9-21/h4-6,8-11,14,18,23,32H,7,12-13,15-17H2,1-3H3,(H,29,30,33)
InChIKeyAOEDWEWMAZHWIA-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.71
Rot. Bonds11

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

5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839474) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839474
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCN(Cc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)[nH]1)CC(O)Cc1ccccc1
InChIInChI=1S/C28H33N3O3S/c1-19-10-11-22(14-20(19)2)24-18-35-28-26(24)27(33)29-25(30-28)17-31(12-7-13-34-3)16-23(32)15-21-8-5-4-6-9-21/h4-6,8-11,14,18,23,32H,7,12-13,15-17H2,1-3H3,(H,29,30,33)
InChIKeyAOEDWEWMAZHWIA-UHFFFAOYSA-N
XLogP4.71
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232
2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839501
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151363
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018130
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015871
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839466
5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195290
2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018830
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839474) is 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COCCCN(Cc1nc2scc(-c3ccc(C)c(C)c3)c2c(=O)[nH]1)CC(O)Cc1ccccc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AOEDWEWMAZHWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-19-10-11-22(14-20(19)2)24-18-35-28-26(24)27(33)29-25(30-28)17-31(12-7-13-34-3)16-23(32)15-21-8-5-4-6-9-21/h4-6,8-11,14,18,23,32H,7,12-13,15-17H2,1-3H3,(H,29,30,33).
What are the key properties of 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 491.66 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).