N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C16H14FN3O2S2 — CID 17449472

IUPACN-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc2sccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S2/c1-9(10-2-4-11(17)5-3-10)18-13(21)8-24-16-19-14(22)12-6-7-23-15(12)20-16/h2-7,9H,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyJSGAISYKGHVVAG-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.09
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 17449472) has the molecular formula C16H14FN3O2S2 and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID17449472
Molecular FormulaC16H14FN3O2S2
Molecular Weight363.44 g/mol
Exact Mass363.05
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc2sccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S2/c1-9(10-2-4-11(17)5-3-10)18-13(21)8-24-16-19-14(22)12-6-7-23-15(12)20-16/h2-7,9H,8H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyJSGAISYKGHVVAG-UHFFFAOYSA-N
XLogP3.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 39004073
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40738432
N-(2-methylphenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17449873
N-(3-chloro-4-fluorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738378
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574661
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2537243
N-[1-(4-fluorophenyl)ethyl]-2-thieno[2,3-d]pyrimidin-4-yloxyacetamide
CID 4878715
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40942854
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 40789946
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 78765448
N-(2-chloro-5-nitrophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27189855

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 17449472) is N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CC(NC(=O)CSc1nc2sccc2c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JSGAISYKGHVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S2/c1-9(10-2-4-11(17)5-3-10)18-13(21)8-24-16-19-14(22)12-6-7-23-15(12)20-16/h2-7,9H,8H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 17449472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).