5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H20FN3O2S — CID 9023090

IUPAC5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H20FN3O2S/c1-26(11-14-4-3-5-17(10-14)28-2)12-19-24-21(27)20-18(13-29-22(20)25-19)15-6-8-16(23)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyULNPABXUHQUVEO-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.43
Rot. Bonds6

About 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 9023090) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID9023090
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H20FN3O2S/c1-26(11-14-4-3-5-17(10-14)28-2)12-19-24-21(27)20-18(13-29-22(20)25-19)15-6-8-16(23)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyULNPABXUHQUVEO-UHFFFAOYSA-N
XLogP4.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197556
(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889971
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643
2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840096
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840071
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 9023090) is 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ULNPABXUHQUVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-26(11-14-4-3-5-17(10-14)28-2)12-19-24-21(27)20-18(13-29-22(20)25-19)15-6-8-16(23)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9023090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).