2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H20FN3OS — CID 55838450

IUPAC2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(c1ccccc1F)N(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H20FN3OS/c1-14(16-10-6-7-11-18(16)23)26(2)13-20-24-21(27)17-12-19(28-22(17)25-20)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3,(H,24,25,27)
InChIKeyBABSGJMPMBDKLD-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.98
Rot. Bonds5

About 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55838450) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55838450
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(c1ccccc1F)N(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H20FN3OS/c1-14(16-10-6-7-11-18(16)23)26(2)13-20-24-21(27)17-12-19(28-22(17)25-20)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3,(H,24,25,27)
InChIKeyBABSGJMPMBDKLD-UHFFFAOYSA-N
XLogP4.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55838450) is 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CC(c1ccccc1F)N(C)Cc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BABSGJMPMBDKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-14(16-10-6-7-11-18(16)23)26(2)13-20-24-21(27)17-12-19(28-22(17)25-20)15-8-4-3-5-9-15/h3-12,14H,13H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55838450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).