2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium

C23H23FN3OS2+ — CID 2460452

IUPAC2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
SMILESCc1sc2nc(SCC[NH+](C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3/p+1
InChIKeyWIQVPSDSSXAQHC-UHFFFAOYSA-O
MW440.59 g/mol
LogP3.80
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium

2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium (PubChem CID 2460452) has the molecular formula C23H23FN3OS2+ and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
PubChem CID2460452
Molecular FormulaC23H23FN3OS2+
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
SMILESCc1sc2nc(SCC[NH+](C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3/p+1
InChIKeyWIQVPSDSSXAQHC-UHFFFAOYSA-O
XLogP3.80
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium with MolForge

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Related Compounds

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575
2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40914021
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913988
N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 166345753
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 90977164
N-(2-ethoxyphenyl)-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641076
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
4-[3-ethyl-5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylbutanenitrile
CID 8672142
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium (CID 2460452) is 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium is Cc1sc2nc(SCC[NH+](C)C)n(-c3ccccc3)c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium?
The InChIKey is WIQVPSDSSXAQHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN3OS2/c1-15-19(16-9-11-17(24)12-10-16)20-21(30-15)25-23(29-14-13-26(2)3)27(22(20)28)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3/p+1.
What are the key properties of 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium?
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium has a molecular weight of 440.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium is sourced from PubChem (CID 2460452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).