4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

C16H21N3S2 — CID 133404111

IUPAC4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCCc1nc(N2CCSC3CCCCC32)c2ccsc2n1
InChIInChI=1S/C16H21N3S2/c1-2-14-17-15(11-7-9-21-16(11)18-14)19-8-10-20-13-6-4-3-5-12(13)19/h7,9,12-13H,2-6,8,10H2,1H3
InChIKeyGUTZBPUJHNMQCW-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.12
Rot. Bonds2

About 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (PubChem CID 133404111) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.

Molecular Properties

Compound Name4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
PubChem CID133404111
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCCc1nc(N2CCSC3CCCCC32)c2ccsc2n1
InChIInChI=1S/C16H21N3S2/c1-2-14-17-15(11-7-9-21-16(11)18-14)19-8-10-20-13-6-4-3-5-12(13)19/h7,9,12-13H,2-6,8,10H2,1H3
InChIKeyGUTZBPUJHNMQCW-UHFFFAOYSA-N
XLogP4.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dimethylpyrrolidin-1-yl)-2-ethylthieno[2,3-d]pyrimidine
CID 133403862
4-(1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl)-2-ethylthieno[2,3-d]pyrimidine
CID 133403125
4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-3-(5-methylfuran-2-yl)morpholine
CID 133403948
2-[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-1-phenylethanol
CID 133403636
N-[[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methyl]benzamide
CID 133403725
1-[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanol
CID 133423681
4-[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]morpholine
CID 133403396
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)thieno[2,3-d]pyrimidine
CID 103321337
methyl 2-[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133423645
2-ethyl-4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133403291
2-ethyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 133403917
5-[1-(2-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-3-amine
CID 133403957

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The IUPAC name of 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (CID 133404111) is 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.
What is the SMILES notation for 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The canonical SMILES for 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is CCc1nc(N2CCSC3CCCCC32)c2ccsc2n1.
What is the InChIKey of 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The InChIKey is GUTZBPUJHNMQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-14-17-15(11-7-9-21-16(11)18-14)19-8-10-20-13-6-4-3-5-12(13)19/h7,9,12-13H,2-6,8,10H2,1H3.
What are the key properties of 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine has a molecular weight of 319.50 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylthieno[2,3-d]pyrimidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is sourced from PubChem (CID 133404111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).