2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C19H15F2N3O2S — CID 8784719

IUPAC2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2scc(-c3ccco3)c2c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O2S/c1-10(12-5-4-11(20)7-14(12)21)22-8-16-23-18(25)17-13(9-27-19(17)24-16)15-3-2-6-26-15/h2-7,9-10,22H,8H2,1H3,(H,23,24,25)/t10-/m1/s1
InChIKeyRCQYCUDMQPQTQA-SNVBAGLBSA-N
MW387.41 g/mol
LogP4.37
Rot. Bonds5

About 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8784719) has the molecular formula C19H15F2N3O2S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8784719
Molecular FormulaC19H15F2N3O2S
Molecular Weight387.41 g/mol
Exact Mass387.09
IUPAC Name2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](NCc1nc2scc(-c3ccco3)c2c(=O)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O2S/c1-10(12-5-4-11(20)7-14(12)21)22-8-16-23-18(25)17-13(9-27-19(17)24-16)15-3-2-6-26-15/h2-7,9-10,22H,8H2,1H3,(H,23,24,25)/t10-/m1/s1
InChIKeyRCQYCUDMQPQTQA-SNVBAGLBSA-N
XLogP4.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
methyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585938
[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8784654
2-[(1R)-1-(3,4-dimethylanilino)ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 25351173
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197556
2-[(3,5-dimethylpiperidin-1-yl)methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197513
5-(4-fluorophenyl)-2-[[[(1R)-2-morpholin-4-yl-1-phenylethyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30636614
1-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9291984
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-N-propylacetamide
CID 18197538
5-(furan-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197519
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8784607

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 8784719) is 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](NCc1nc2scc(-c3ccco3)c2c(=O)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RCQYCUDMQPQTQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15F2N3O2S/c1-10(12-5-4-11(20)7-14(12)21)22-8-16-23-18(25)17-13(9-27-19(17)24-16)15-3-2-6-26-15/h2-7,9-10,22H,8H2,1H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 387.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8784719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).