4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine

C21H27N5OS2 — CID 3852045

IUPAC4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
SMILESCc1cc(C)n(-c2nc(SCCN3CCOCC3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C21H27N5OS2/c1-14-13-15(2)26(24-14)21-22-19(28-12-9-25-7-10-27-11-8-25)18-16-5-3-4-6-17(16)29-20(18)23-21/h13H,3-12H2,1-2H3
InChIKeyXMSTVSOSVZXCOC-UHFFFAOYSA-N
MW429.62 g/mol
LogP3.80
Rot. Bonds5

About 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine

4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine (PubChem CID 3852045) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
PubChem CID3852045
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC Name4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine
SMILESCc1cc(C)n(-c2nc(SCCN3CCOCC3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C21H27N5OS2/c1-14-13-15(2)26(24-14)21-22-19(28-12-9-25-7-10-27-11-8-25)18-16-5-3-4-6-17(16)29-20(18)23-21/h13H,3-12H2,1-2H3
InChIKeyXMSTVSOSVZXCOC-UHFFFAOYSA-N
XLogP3.80
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine with MolForge

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Related Compounds

2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl-dimethylazanium
CID 7730867
2-(3,5-dimethylpyrazol-1-yl)-N,N-diethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3536363
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29460942
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 3713806
4-[[12-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]methyl]morpholine
CID 9112422
3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 5213615
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 35572316
2-(3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3273030
1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 134158125
4-[2-(3,5-dimethylpyrazol-1-yl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 42648027
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134158151
4-[[5,6-dimethyl-4-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 133408485

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine (CID 3852045) is 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine is Cc1cc(C)n(-c2nc(SCCN3CCOCC3)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine?
The InChIKey is XMSTVSOSVZXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-14-13-15(2)26(24-14)21-22-19(28-12-9-25-7-10-27-11-8-25)18-16-5-3-4-6-17(16)29-20(18)23-21/h13H,3-12H2,1-2H3.
What are the key properties of 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine?
4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine has a molecular weight of 429.62 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 3852045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).