7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

C14H18N4S2 — CID 133354561

IUPAC7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(N3CCC4CCCCC43)c2s1
InChIInChI=1S/C14H18N4S2/c1-19-14-17-12-11(20-14)13(16-8-15-12)18-7-6-9-4-2-3-5-10(9)18/h8-10H,2-7H2,1H3
InChIKeyHEENDVFLKKGXMB-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.58
Rot. Bonds2

About 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine

7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133354561) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133354561
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(N3CCC4CCCCC43)c2s1
InChIInChI=1S/C14H18N4S2/c1-19-14-17-12-11(20-14)13(16-8-15-12)18-7-6-9-4-2-3-5-10(9)18/h8-10H,2-7H2,1H3
InChIKeyHEENDVFLKKGXMB-UHFFFAOYSA-N
XLogP3.58
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-2-carboxamide
CID 133424932
methyl 3-methyl-1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)pyrrolidine-3-carboxylate
CID 133430325
3-[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]phenol
CID 133426611
2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 133431691
1-(6-chloro-5-ethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750250
7-ethyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 139355810
4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-8-methylquinazoline
CID 100684175
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-ethyl-N-methylpyrimidin-4-amine
CID 82753042
4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 129418475
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine
CID 82747186
5-methyl-3-[[4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 133342848
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 133354561) is 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(N3CCC4CCCCC43)c2s1.
What is the InChIKey of 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is HEENDVFLKKGXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-19-14-17-12-11(20-14)13(16-8-15-12)18-7-6-9-4-2-3-5-10(9)18/h8-10H,2-7H2,1H3.
What are the key properties of 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine?
7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 306.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).