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

C25H24ClN3O3S — CID 42840119

IUPAC5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)CC(O)COc1ccccc1
InChIInChI=1S/C25H24ClN3O3S/c1-2-11-29(13-19(30)15-32-20-9-4-3-5-10-20)14-22-27-24(31)23-21(16-33-25(23)28-22)17-7-6-8-18(26)12-17/h2-10,12,16,19,30H,1,11,13-15H2,(H,27,28,31)
InChIKeyOLDLNOVKHVJPSB-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.73
Rot. Bonds10

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

5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840119) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840119
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)CC(O)COc1ccccc1
InChIInChI=1S/C25H24ClN3O3S/c1-2-11-29(13-19(30)15-32-20-9-4-3-5-10-20)14-22-27-24(31)23-21(16-33-25(23)28-22)17-7-6-8-18(26)12-17/h2-10,12,16,19,30H,1,11,13-15H2,(H,27,28,31)
InChIKeyOLDLNOVKHVJPSB-UHFFFAOYSA-N
XLogP4.73
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151610
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-(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-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839675
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839884
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839977
5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840064

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840119) is 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)CC(O)COc1ccccc1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OLDLNOVKHVJPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-2-11-29(13-19(30)15-32-20-9-4-3-5-10-20)14-22-27-24(31)23-21(16-33-25(23)28-22)17-7-6-8-18(26)12-17/h2-10,12,16,19,30H,1,11,13-15H2,(H,27,28,31).
What are the key properties of 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 482.01 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).