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

C20H22N4OS — CID 133497862

IUPAC3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCCC1(O)CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H22N4OS/c1-2-20(25)11-24(12-20)18-16-14-7-3-4-8-15(14)26-19(16)23-17(22-18)13-6-5-9-21-10-13/h5-6,9-10,25H,2-4,7-8,11-12H2,1H3
InChIKeyHUMSJBUIUCGZFT-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.59
Rot. Bonds3

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

3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (PubChem CID 133497862) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
PubChem CID133497862
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
SMILESCCC1(O)CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C20H22N4OS/c1-2-20(25)11-24(12-20)18-16-14-7-3-4-8-15(14)26-19(16)23-17(22-18)13-6-5-9-21-10-13/h5-6,9-10,25H,2-4,7-8,11-12H2,1H3
InChIKeyHUMSJBUIUCGZFT-UHFFFAOYSA-N
XLogP3.59
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azetidin-3-ol
CID 133289602
ethyl 3-methyl-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-3-carboxylate
CID 133387229
12-(4-propylpiperazin-4-ium-1-yl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9195121
2-[4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetonitrile
CID 133286110
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
4-methyl-6-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364518
(2R)-1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 122051892
1-(1-methylpyrazol-4-yl)-4-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 133336859
4-methyl-6-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 127470202
2-[1-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]acetamide
CID 133356003
5-methyl-3-[[4-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 55393748
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The IUPAC name of 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol (CID 133497862) is 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol.
What is the SMILES notation for 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The canonical SMILES for 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is CCC1(O)CN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
The InChIKey is HUMSJBUIUCGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-20(25)11-24(12-20)18-16-14-7-3-4-8-15(14)26-19(16)23-17(22-18)13-6-5-9-21-10-13/h5-6,9-10,25H,2-4,7-8,11-12H2,1H3.
What are the key properties of 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol?
3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol has a molecular weight of 366.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol is sourced from PubChem (CID 133497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).