4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C15H16N4S — CID 700941

IUPAC4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1
InChIInChI=1S/C15H16N4S/c1-9-7-10(2)19(18-9)14-13-11-5-3-4-6-12(11)20-15(13)17-8-16-14/h7-8H,3-6H2,1-2H3
InChIKeyWDDPAFLWUPVHBD-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.37
Rot. Bonds1

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

4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 700941) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID700941
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1
InChIInChI=1S/C15H16N4S/c1-9-7-10(2)19(18-9)14-13-11-5-3-4-6-12(11)20-15(13)17-8-16-14/h7-8H,3-6H2,1-2H3
InChIKeyWDDPAFLWUPVHBD-UHFFFAOYSA-N
XLogP3.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
1-methyl-5-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1H-1,2,3,4-tetrazole
CID 2432214
12-Benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190904
7,9-Dimethyl-4-piperidinopyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 2816104
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
9-Phenyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine
CID 693917
8,9,10,11-Tetrahydro[1]benzothieno[3,2-e]tetrazolo[1,5-c]pyrimidine
CID 696849
2-Ethyl-4-(1-phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 982918
7-Methylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 657967
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 665518
5,6-Dimethyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}thieno[2,3-d]pyrimidine
CID 3613241
Alk-5-IN-1
CID 24880914

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 700941) is 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WDDPAFLWUPVHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-9-7-10(2)19(18-9)14-13-11-5-3-4-6-12(11)20-15(13)17-8-16-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 284.39 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 700941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).