3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one

C15H14FN3OS — CID 102685564

IUPAC3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CCNc3ccc(F)cc3)cnc12
InChIInChI=1S/C15H14FN3OS/c1-10-8-21-14-13(10)18-9-19(15(14)20)7-6-17-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3
InChIKeyXBFRRTQRZDSQDQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.02
Rot. Bonds4

About 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one

3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 102685564) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID102685564
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(CCNc3ccc(F)cc3)cnc12
InChIInChI=1S/C15H14FN3OS/c1-10-8-21-14-13(10)18-9-19(15(14)20)7-6-17-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3
InChIKeyXBFRRTQRZDSQDQ-UHFFFAOYSA-N
XLogP3.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorobutyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685321
3-[2-(furan-2-ylmethylamino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685535
3-heptyl-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685714
7-methyl-3-(3-methylbut-3-enyl)thieno[3,2-d]pyrimidin-4-one
CID 102685683
7-methyl-3-[2-[(3-methylcyclohexyl)amino]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 102685572
7-methyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 102685602
3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39834339
7-methyl-3-(2-pyridin-3-ylethyl)thieno[3,2-d]pyrimidin-4-one
CID 102685622
3-(3-hydroxy-2,2-dimethylpropyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 39796651
7-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 135891005
7-methyl-3-[[4-(methylamino)-2-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 102685489
3-[(E)-3-chloroprop-2-enyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one (CID 102685564) is 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(CCNc3ccc(F)cc3)cnc12.
What is the InChIKey of 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is XBFRRTQRZDSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-10-8-21-14-13(10)18-9-19(15(14)20)7-6-17-12-4-2-11(16)3-5-12/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one?
3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 303.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoroanilino)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 102685564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).