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

C14H17N3OS — CID 86806063

IUPAC3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C14H17N3OS/c1-14(18)6-17(7-14)12-11-9-4-2-3-5-10(9)19-13(11)16-8-15-12/h8,18H,2-7H2,1H3
InChIKeyBAMKUSTVBYTJTF-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.14
Rot. Bonds1

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

3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (PubChem CID 86806063) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
PubChem CID86806063
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C14H17N3OS/c1-14(18)6-17(7-14)12-11-9-4-2-3-5-10(9)19-13(11)16-8-15-12/h8,18H,2-7H2,1H3
InChIKeyBAMKUSTVBYTJTF-UHFFFAOYSA-N
XLogP2.14
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 133497842
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
CID 135118424
4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 98087383
4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 6561148
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133315625
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The IUPAC name of 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (CID 86806063) is 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.
What is the SMILES notation for 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The canonical SMILES for 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is CC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The InChIKey is BAMKUSTVBYTJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(18)6-17(7-14)12-11-9-4-2-3-5-10(9)19-13(11)16-8-15-12/h8,18H,2-7H2,1H3.
What are the key properties of 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol has a molecular weight of 275.38 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is sourced from PubChem (CID 86806063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).