2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H31N3O4S — CID 93194330

IUPAC2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C
InChIInChI=1S/C19H31N3O4S/c1-12(2)10-26-11-15(23)8-22(6-7-25-5)9-16-20-18(24)17-13(3)14(4)27-19(17)21-16/h12,15,23H,6-11H2,1-5H3,(H,20,21,24)/t15-/m0/s1
InChIKeyZVWARKSYBLAPFU-HNNXBMFYSA-N
MW397.54 g/mol
LogP2.08
Rot. Bonds11

About 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93194330) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93194330
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C
InChIInChI=1S/C19H31N3O4S/c1-12(2)10-26-11-15(23)8-22(6-7-25-5)9-16-20-18(24)17-13(3)14(4)27-19(17)21-16/h12,15,23H,6-11H2,1-5H3,(H,20,21,24)/t15-/m0/s1
InChIKeyZVWARKSYBLAPFU-HNNXBMFYSA-N
XLogP2.08
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195618
2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195616
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018006
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194307
2-[[(2-hydroxy-2-phenylethyl)-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017968
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
ethyl 2-[[[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195718
2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018525
ethyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195455
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194478
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 93194330) is 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C.
What is the InChIKey of 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZVWARKSYBLAPFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-12(2)10-26-11-15(23)8-22(6-7-25-5)9-16-20-18(24)17-13(3)14(4)27-19(17)21-16/h12,15,23H,6-11H2,1-5H3,(H,20,21,24)/t15-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.54 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93194330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).