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

C15H16N4OS — CID 133497842

IUPAC2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C15H16N4OS/c16-6-5-15(20)7-19(8-15)13-12-10-3-1-2-4-11(10)21-14(12)18-9-17-13/h9,20H,1-5,7-8H2
InChIKeyQTVNCBOQOYNXEF-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.03
Rot. Bonds2

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

2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile (PubChem CID 133497842) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
PubChem CID133497842
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C15H16N4OS/c16-6-5-15(20)7-19(8-15)13-12-10-3-1-2-4-11(10)21-14(12)18-9-17-13/h9,20H,1-5,7-8H2
InChIKeyQTVNCBOQOYNXEF-UHFFFAOYSA-N
XLogP2.03
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
2-[1-[10-[(4-chlorophenyl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497754
(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
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
CID 26019315
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile (CID 133497842) is 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile is N#CCC1(O)CN(c2ncnc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile?
The InChIKey is QTVNCBOQOYNXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c16-6-5-15(20)7-19(8-15)13-12-10-3-1-2-4-11(10)21-14(12)18-9-17-13/h9,20H,1-5,7-8H2.
What are the key properties of 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile has a molecular weight of 300.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).