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

C18H17N3O2S — CID 135891739

IUPAC2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](c1cc2ccccc2o1)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O2S/c1-11(15-9-12-5-3-4-6-14(12)23-15)21(2)10-16-19-13-7-8-24-17(13)18(22)20-16/h3-9,11H,10H2,1-2H3,(H,19,20,22)/t11-/m0/s1
InChIKeyXPBMANWMAUCSTO-NSHDSACASA-N
MW339.42 g/mol
LogP3.92
Rot. Bonds4

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

2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135891739) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135891739
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[C@@H](c1cc2ccccc2o1)N(C)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O2S/c1-11(15-9-12-5-3-4-6-14(12)23-15)21(2)10-16-19-13-7-8-24-17(13)18(22)20-16/h3-9,11H,10H2,1-2H3,(H,19,20,22)/t11-/m0/s1
InChIKeyXPBMANWMAUCSTO-NSHDSACASA-N
XLogP3.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136791671
2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136654379
6-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 94020630
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137225366
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266156
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135891739) is 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is C[C@@H](c1cc2ccccc2o1)N(C)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XPBMANWMAUCSTO-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(15-9-12-5-3-4-6-14(12)23-15)21(2)10-16-19-13-7-8-24-17(13)18(22)20-16/h3-9,11H,10H2,1-2H3,(H,19,20,22)/t11-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 339.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135891739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).