N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C17H13FN4OS2 — CID 2659217

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESN#CCCN(C(=O)CSc1ncnc2sccc12)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4OS2/c18-12-2-4-13(5-3-12)22(8-1-7-19)15(23)10-25-17-14-6-9-24-16(14)20-11-21-17/h2-6,9,11H,1,8,10H2
InChIKeyMDXYGUUDVMHZJI-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.87
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 2659217) has the molecular formula C17H13FN4OS2 and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID2659217
Molecular FormulaC17H13FN4OS2
Molecular Weight372.45 g/mol
Exact Mass372.05
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESN#CCCN(C(=O)CSc1ncnc2sccc12)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4OS2/c18-12-2-4-13(5-3-12)22(8-1-7-19)15(23)10-25-17-14-6-9-24-16(14)20-11-21-17/h2-6,9,11H,1,8,10H2
InChIKeyMDXYGUUDVMHZJI-UHFFFAOYSA-N
XLogP3.87
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 4786771
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889460
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848858
N-(2-cyanoethyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylacetamide
CID 2679989
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 6409017
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2161058
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
N-(2-cyanoethyl)-N-methyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34246658
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2085849
1-(3-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 8676106

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 2659217) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is N#CCCN(C(=O)CSc1ncnc2sccc12)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is MDXYGUUDVMHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS2/c18-12-2-4-13(5-3-12)22(8-1-7-19)15(23)10-25-17-14-6-9-24-16(14)20-11-21-17/h2-6,9,11H,1,8,10H2.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 372.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 2659217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).