5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine

C14H9ClF3N3S2 — CID 50914309

IUPAC5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Sc1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C14H9ClF3N3S2/c15-10-6-22-13-11(10)12(20-7-21-13)19-5-8-1-3-9(4-2-8)23-14(16,17)18/h1-4,6-7H,5H2,(H,19,20,21)
InChIKeyBWTLTRLTURKMGA-UHFFFAOYSA-N
MW375.83 g/mol
LogP5.57
Rot. Bonds4

About 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 50914309) has the molecular formula C14H9ClF3N3S2 and a molecular weight of 375.83 g/mol. Its IUPAC name is 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID50914309
Molecular FormulaC14H9ClF3N3S2
Molecular Weight375.83 g/mol
Exact Mass374.99
IUPAC Name5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Sc1ccc(CNc2ncnc3scc(Cl)c23)cc1
InChIInChI=1S/C14H9ClF3N3S2/c15-10-6-22-13-11(10)12(20-7-21-13)19-5-8-1-3-9(4-2-8)23-14(16,17)18/h1-4,6-7H,5H2,(H,19,20,21)
InChIKeyBWTLTRLTURKMGA-UHFFFAOYSA-N
XLogP5.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.83
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 50914309) is 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Sc1ccc(CNc2ncnc3scc(Cl)c23)cc1.
What is the InChIKey of 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BWTLTRLTURKMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3S2/c15-10-6-22-13-11(10)12(20-7-21-13)19-5-8-1-3-9(4-2-8)23-14(16,17)18/h1-4,6-7H,5H2,(H,19,20,21).
What are the key properties of 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 375.83 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 50914309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).