5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C18H12F3N3OS2 — CID 60528128

IUPAC5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)s1
InChIInChI=1S/C18H12F3N3OS2/c1-9-2-5-13(27-9)12-8-26-17-15(12)16(25)23-14(24-17)6-11-4-3-10(7-22-11)18(19,20)21/h2-5,7-8H,6H2,1H3,(H,23,24,25)
InChIKeyJKOVXSSDVPCUDQ-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.03
Rot. Bonds3

About 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60528128) has the molecular formula C18H12F3N3OS2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60528128
Molecular FormulaC18H12F3N3OS2
Molecular Weight407.44 g/mol
Exact Mass407.04
IUPAC Name5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)s1
InChIInChI=1S/C18H12F3N3OS2/c1-9-2-5-13(27-9)12-8-26-17-15(12)16(25)23-14(24-17)6-11-4-3-10(7-22-11)18(19,20)21/h2-5,7-8H,6H2,1H3,(H,23,24,25)
InChIKeyJKOVXSSDVPCUDQ-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 60528128) is 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JKOVXSSDVPCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS2/c1-9-2-5-13(27-9)12-8-26-17-15(12)16(25)23-14(24-17)6-11-4-3-10(7-22-11)18(19,20)21/h2-5,7-8H,6H2,1H3,(H,23,24,25).
What are the key properties of 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60528128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).