3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide

C21H16FN3O2S2 — CID 24589668

IUPAC3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Nc1ccccc1
InChIInChI=1S/C21H16FN3O2S2/c22-14-8-6-13(7-9-14)16-12-29-20-18(16)19(27)24-21(25-20)28-11-10-17(26)23-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,26)(H,24,25,27)
InChIKeyYERUAQWRXWPJJA-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.91
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide

3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 24589668) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID24589668
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Nc1ccccc1
InChIInChI=1S/C21H16FN3O2S2/c22-14-8-6-13(7-9-14)16-12-29-20-18(16)19(27)24-21(25-20)28-11-10-17(26)23-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,26)(H,24,25,27)
InChIKeyYERUAQWRXWPJJA-UHFFFAOYSA-N
XLogP4.91
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24589670
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24521835
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetate
CID 2544168
N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24500776
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide (CID 24589668) is 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide is O=C(CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Nc1ccccc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is YERUAQWRXWPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c22-14-8-6-13(7-9-14)16-12-29-20-18(16)19(27)24-21(25-20)28-11-10-17(26)23-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,23,26)(H,24,25,27).
What are the key properties of 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide?
3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 425.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 24589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).