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

C20H13ClF3N3OS — CID 60518556

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H13ClF3N3OS/c1-10-16(11-5-3-2-4-6-11)17-18(28)26-15(27-19(17)29-10)8-14-13(21)7-12(9-25-14)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27,28)
InChIKeyOPJQRBBQKWCHGP-UHFFFAOYSA-N
MW435.86 g/mol
LogP5.62
Rot. Bonds3

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60518556) has the molecular formula C20H13ClF3N3OS and a molecular weight of 435.86 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60518556
Molecular FormulaC20H13ClF3N3OS
Molecular Weight435.86 g/mol
Exact Mass435.04
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H13ClF3N3OS/c1-10-16(11-5-3-2-4-6-11)17-18(28)26-15(27-19(17)29-10)8-14-13(21)7-12(9-25-14)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27,28)
InChIKeyOPJQRBBQKWCHGP-UHFFFAOYSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518614
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518768
2-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167813649
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 66591623
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-ethyl-6-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60527927
2-(2,6-difluorophenyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889421
2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 60518556) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cc3ncc(C(F)(F)F)cc3Cl)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OPJQRBBQKWCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3OS/c1-10-16(11-5-3-2-4-6-11)17-18(28)26-15(27-19(17)29-10)8-14-13(21)7-12(9-25-14)20(22,23)24/h2-7,9H,8H2,1H3,(H,26,27,28).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 435.86 g/mol, XLogP of 5.62, 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-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60518556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).