2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C15H11ClF3N3OS — CID 60518768

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(Cc3ncc(C(F)(F)F)cc3Cl)nc2s1
InChIInChI=1S/C15H11ClF3N3OS/c1-2-8-4-9-13(23)21-12(22-14(9)24-8)5-11-10(16)3-7(6-20-11)15(17,18)19/h3-4,6H,2,5H2,1H3,(H,21,22,23)
InChIKeyWDLJRWNQAOGRSD-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.20
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60518768) has the molecular formula C15H11ClF3N3OS and a molecular weight of 373.79 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60518768
Molecular FormulaC15H11ClF3N3OS
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)[nH]c(Cc3ncc(C(F)(F)F)cc3Cl)nc2s1
InChIInChI=1S/C15H11ClF3N3OS/c1-2-8-4-9-13(23)21-12(22-14(9)24-8)5-11-10(16)3-7(6-20-11)15(17,18)19/h3-4,6H,2,5H2,1H3,(H,21,22,23)
InChIKeyWDLJRWNQAOGRSD-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 60518768) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)[nH]c(Cc3ncc(C(F)(F)F)cc3Cl)nc2s1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WDLJRWNQAOGRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3OS/c1-2-8-4-9-13(23)21-12(22-14(9)24-8)5-11-10(16)3-7(6-20-11)15(17,18)19/h3-4,6H,2,5H2,1H3,(H,21,22,23).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.79 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60518768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).