5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine

C15H18N4S2 — CID 87037559

IUPAC5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(SCCCc3cnn(C)c3)c2c1C
InChIInChI=1S/C15H18N4S2/c1-10-11(2)21-15-13(10)14(16-9-17-15)20-6-4-5-12-7-18-19(3)8-12/h7-9H,4-6H2,1-3H3
InChIKeyIFIDSVAMUOAMRE-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.77
Rot. Bonds5

About 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 87037559) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine
PubChem CID87037559
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(SCCCc3cnn(C)c3)c2c1C
InChIInChI=1S/C15H18N4S2/c1-10-11(2)21-15-13(10)14(16-9-17-15)20-6-4-5-12-7-18-19(3)8-12/h7-9H,4-6H2,1-3H3
InChIKeyIFIDSVAMUOAMRE-UHFFFAOYSA-N
XLogP3.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 87009391
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 43384938
5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 87037558
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-dimethylacetamide
CID 78762835
3-[3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 42983658
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
N-cyclohexyl-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 865963
N-(2,6-dimethylphenyl)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanamide
CID 5238223
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922
5-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959312
N-cyclohexyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 87009326

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine (CID 87037559) is 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine is Cc1sc2ncnc(SCCCc3cnn(C)c3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is IFIDSVAMUOAMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c1-10-11(2)21-15-13(10)14(16-9-17-15)20-6-4-5-12-7-18-19(3)8-12/h7-9H,4-6H2,1-3H3.
What are the key properties of 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 318.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 87037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).