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

C16H20N4OS2 — CID 38917336

IUPAC2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCC4)nc(N)c23)C1
InChIInChI=1S/C16H20N4OS2/c1-9-3-4-10-11(7-9)23-15-13(10)14(17)18-16(19-15)22-8-12(21)20-5-2-6-20/h9H,2-8H2,1H3,(H2,17,18,19)/t9-/m1/s1
InChIKeyNYOUOUNXBSHBDL-SECBINFHSA-N
MW348.50 g/mol
LogP2.72
Rot. Bonds3

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

2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone (PubChem CID 38917336) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
PubChem CID38917336
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
SMILESC[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCC4)nc(N)c23)C1
InChIInChI=1S/C16H20N4OS2/c1-9-3-4-10-11(7-9)23-15-13(10)14(17)18-16(19-15)22-8-12(21)20-5-2-6-20/h9H,2-8H2,1H3,(H2,17,18,19)/t9-/m1/s1
InChIKeyNYOUOUNXBSHBDL-SECBINFHSA-N
XLogP2.72
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone with MolForge

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Related Compounds

2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 47023802
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
6-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738335
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25357336
7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78828101
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone (CID 38917336) is 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone is C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCC4)nc(N)c23)C1.
What is the InChIKey of 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone?
The InChIKey is NYOUOUNXBSHBDL-SECBINFHSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-9-3-4-10-11(7-9)23-15-13(10)14(17)18-16(19-15)22-8-12(21)20-5-2-6-20/h9H,2-8H2,1H3,(H2,17,18,19)/t9-/m1/s1.
What are the key properties of 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone?
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone has a molecular weight of 348.50 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 38917336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).