[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

C21H18ClFN3OS+ — CID 8015405

IUPAC[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(F)cc1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17ClFN3OS/c1-26(10-13-2-8-16(23)9-3-13)11-18-24-20(27)19-17(12-28-21(19)25-18)14-4-6-15(22)7-5-14/h2-9,12H,10-11H2,1H3,(H,24,25,27)/p+1
InChIKeyPFOXZNFKKNRKBV-UHFFFAOYSA-O
MW414.91 g/mol
LogP3.66
Rot. Bonds5

About [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 8015405) has the molecular formula C21H18ClFN3OS+ and a molecular weight of 414.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID8015405
Molecular FormulaC21H18ClFN3OS+
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(F)cc1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H17ClFN3OS/c1-26(10-13-2-8-16(23)9-3-13)11-18-24-20(27)19-17(12-28-21(19)25-18)14-4-6-15(22)7-5-14/h2-9,12H,10-11H2,1H3,(H,24,25,27)/p+1
InChIKeyPFOXZNFKKNRKBV-UHFFFAOYSA-O
XLogP3.66
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium with MolForge

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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
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 9023174
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8784654
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
5-(4-chlorophenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 5181890
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
5-(4-fluorophenyl)-2-(piperidin-1-ium-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023008

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (CID 8015405) is [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is C[NH+](Cc1ccc(F)cc1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1.
What is the InChIKey of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is PFOXZNFKKNRKBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClFN3OS/c1-26(10-13-2-8-16(23)9-3-13)11-18-24-20(27)19-17(12-28-21(19)25-18)14-4-6-15(22)7-5-14/h2-9,12H,10-11H2,1H3,(H,24,25,27)/p+1.
What are the key properties of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 414.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 8015405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).