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

C14H16N2O2S — CID 2484105

IUPAC1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
SMILESCC(=O)COc1ncnc2sc3c(c12)CC[C@@H](C)C3
InChIInChI=1S/C14H16N2O2S/c1-8-3-4-10-11(5-8)19-14-12(10)13(15-7-16-14)18-6-9(2)17/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyBINJJVKZMYJWDN-MRVPVSSYSA-N
MW276.36 g/mol
LogP2.78
Rot. Bonds3

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

1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one (PubChem CID 2484105) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one.

Molecular Properties

Compound Name1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
PubChem CID2484105
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
SMILESCC(=O)COc1ncnc2sc3c(c12)CC[C@@H](C)C3
InChIInChI=1S/C14H16N2O2S/c1-8-3-4-10-11(5-8)19-14-12(10)13(15-7-16-14)18-6-9(2)17/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyBINJJVKZMYJWDN-MRVPVSSYSA-N
XLogP2.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one with MolForge

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Related Compounds

methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
1-(5-chlorothiophen-2-yl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]ethanone
CID 2428317
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7831232
N-[2-(4-fluorophenyl)ethyl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 7907556
N-(2-chloro-4,6-dimethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]acetamide
CID 3960695
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2484064
(7R)-4-[(4-fluorophenyl)methoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2103006
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554
N-(furan-2-ylmethylcarbamoyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetamide
CID 2451923
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182

Frequently Asked Questions

What is the IUPAC name of 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one?
The IUPAC name of 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one (CID 2484105) is 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one.
What is the SMILES notation for 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one?
The canonical SMILES for 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one is CC(=O)COc1ncnc2sc3c(c12)CC[C@@H](C)C3.
What is the InChIKey of 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one?
The InChIKey is BINJJVKZMYJWDN-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8-3-4-10-11(5-8)19-14-12(10)13(15-7-16-14)18-6-9(2)17/h7-8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one?
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one has a molecular weight of 276.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one is sourced from PubChem (CID 2484105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).