2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H21N3O2S — CID 137225366

IUPAC2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc([C@@H](C)CCN(C)Cc2nc3ccsc3c(=O)[nH]2)o1
InChIInChI=1S/C17H21N3O2S/c1-11(14-5-4-12(2)22-14)6-8-20(3)10-15-18-13-7-9-23-16(13)17(21)19-15/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19,21)/t11-/m0/s1
InChIKeyDBXBJOJXGGGDAH-NSHDSACASA-N
MW331.44 g/mol
LogP3.51
Rot. Bonds6

About 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137225366) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137225366
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc([C@@H](C)CCN(C)Cc2nc3ccsc3c(=O)[nH]2)o1
InChIInChI=1S/C17H21N3O2S/c1-11(14-5-4-12(2)22-14)6-8-20(3)10-15-18-13-7-9-23-16(13)17(21)19-15/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19,21)/t11-/m0/s1
InChIKeyDBXBJOJXGGGDAH-NSHDSACASA-N
XLogP3.51
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.51
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
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137303323
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135891739
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137225366) is 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc([C@@H](C)CCN(C)Cc2nc3ccsc3c(=O)[nH]2)o1.
What is the InChIKey of 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DBXBJOJXGGGDAH-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(14-5-4-12(2)22-14)6-8-20(3)10-15-18-13-7-9-23-16(13)17(21)19-15/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,18,19,21)/t11-/m0/s1.
What are the key properties of 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(3S)-3-(5-methylfuran-2-yl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).