(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

C22H21FN3O2S+ — CID 9023174

IUPAC(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1F
InChIInChI=1S/C22H20FN3O2S/c1-26(11-14-8-9-18(28-2)17(23)10-14)12-19-24-21(27)20-16(13-29-22(20)25-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)/p+1
InChIKeyOEUPEEHBZMRDGJ-UHFFFAOYSA-O
MW410.49 g/mol
LogP3.01
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (PubChem CID 9023174) has the molecular formula C22H21FN3O2S+ and a molecular weight of 410.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
PubChem CID9023174
Molecular FormulaC22H21FN3O2S+
Molecular Weight410.49 g/mol
Exact Mass410.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1F
InChIInChI=1S/C22H20FN3O2S/c1-26(11-14-8-9-18(28-2)17(23)10-14)12-19-24-21(27)20-16(13-29-22(20)25-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)/p+1
InChIKeyOEUPEEHBZMRDGJ-UHFFFAOYSA-O
XLogP3.01
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)methyl-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-methylazanium
CID 9023122
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
2-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889971
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7226490
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-phenylthieno[2,3-d]pyrimidine
CID 2443282
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium (CID 9023174) is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is COc1ccc(C[NH+](C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
The InChIKey is OEUPEEHBZMRDGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20FN3O2S/c1-26(11-14-8-9-18(28-2)17(23)10-14)12-19-24-21(27)20-16(13-29-22(20)25-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,24,25,27)/p+1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium?
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium has a molecular weight of 410.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 9023174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).