(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

C16H20N4OS — CID 95632440

IUPAC(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCN1CC[C@@H](N(C)c2ncnc3sc4c(c23)CCCC4)C1=O
InChIInChI=1S/C16H20N4OS/c1-19-8-7-11(16(19)21)20(2)14-13-10-5-3-4-6-12(10)22-15(13)18-9-17-14/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyOTSHOAQWCALLCN-LLVKDONJSA-N
MW316.43 g/mol
LogP2.24
Rot. Bonds2

About (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 95632440) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
PubChem CID95632440
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCN1CC[C@@H](N(C)c2ncnc3sc4c(c23)CCCC4)C1=O
InChIInChI=1S/C16H20N4OS/c1-19-8-7-11(16(19)21)20(2)14-13-10-5-3-4-6-12(10)22-15(13)18-9-17-14/h9,11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyOTSHOAQWCALLCN-LLVKDONJSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 95144552
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 86902703
N-methyl-N-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
CID 59314610
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 95335527
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
N-cyclopentyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738699

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (CID 95632440) is (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is CN1CC[C@@H](N(C)c2ncnc3sc4c(c23)CCCC4)C1=O.
What is the InChIKey of (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is OTSHOAQWCALLCN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19-8-7-11(16(19)21)20(2)14-13-10-5-3-4-6-12(10)22-15(13)18-9-17-14/h9,11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?
(3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[methyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 95632440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).