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

C16H16FN3OS — CID 135756576

IUPAC2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H16FN3OS/c1-10(11-3-5-12(17)6-4-11)20(2)9-14-18-13-7-8-22-15(13)16(21)19-14/h3-8,10H,9H2,1-2H3,(H,18,19,21)
InChIKeyQXEWEQZMODEIAD-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.32
Rot. Bonds4

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

2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135756576) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135756576
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H16FN3OS/c1-10(11-3-5-12(17)6-4-11)20(2)9-14-18-13-7-8-22-15(13)16(21)19-14/h3-8,10H,9H2,1-2H3,(H,18,19,21)
InChIKeyQXEWEQZMODEIAD-UHFFFAOYSA-N
XLogP3.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135756576) is 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CC(c1ccc(F)cc1)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QXEWEQZMODEIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-10(11-3-5-12(17)6-4-11)20(2)9-14-18-13-7-8-22-15(13)16(21)19-14/h3-8,10H,9H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 317.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135756576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).