N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide

C21H24N4O2S2 — CID 164965241

IUPACN-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide
SMILESCCc1cc2c(N3CCC4(CC(NS(=O)(=O)c5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H24N4O2S2/c1-2-16-10-18-19(22-14-23-20(18)28-16)25-9-8-21(13-25)11-15(12-21)24-29(26,27)17-6-4-3-5-7-17/h3-7,10,14-15,24H,2,8-9,11-13H2,1H3
InChIKeyCJYMYSUVKPEAJJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.59
Rot. Bonds5

About N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide

N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide (PubChem CID 164965241) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide
PubChem CID164965241
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide
SMILESCCc1cc2c(N3CCC4(CC(NS(=O)(=O)c5ccccc5)C4)C3)ncnc2s1
InChIInChI=1S/C21H24N4O2S2/c1-2-16-10-18-19(22-14-23-20(18)28-16)25-9-8-21(13-25)11-15(12-21)24-29(26,27)17-6-4-3-5-7-17/h3-7,10,14-15,24H,2,8-9,11-13H2,1H3
InChIKeyCJYMYSUVKPEAJJ-UHFFFAOYSA-N
XLogP3.59
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-6-ethylthieno[2,3-d]pyrimidine
CID 160621827
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-phenyl-2-azaspiro[3.4]octan-6-amine
CID 164965316
2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-phenyl-2-azaspiro[3.4]octan-6-amine;molecular hydrogen
CID 164965315
3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
CID 164823939
N-[1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 55626661
6-ethyl-4-[2-[(3-methylphenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]thieno[2,3-d]pyrimidine
CID 160653277
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165052276
4-[2-[(1R)-1-(azetidin-3-yl)ethyl]-2,7-diazaspiro[3.4]octan-7-yl]-6-ethylthieno[2,3-d]pyrimidine
CID 165066523
4-[(3aS,7aR)-1-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-ethylthieno[2,3-d]pyrimidine
CID 147795831
4-(6-azaspiro[3.4]octan-2-ylmethyl)benzoic acid;4-chloro-6-ethylthieno[2,3-d]pyrimidine;4-[[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]methyl]benzoic acid;methane
CID 165074511
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170

Frequently Asked Questions

What is the IUPAC name of N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide?
The IUPAC name of N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide (CID 164965241) is N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide is CCc1cc2c(N3CCC4(CC(NS(=O)(=O)c5ccccc5)C4)C3)ncnc2s1.
What is the InChIKey of N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide?
The InChIKey is CJYMYSUVKPEAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-2-16-10-18-19(22-14-23-20(18)28-16)25-9-8-21(13-25)11-15(12-21)24-29(26,27)17-6-4-3-5-7-17/h3-7,10,14-15,24H,2,8-9,11-13H2,1H3.
What are the key properties of N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide?
N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide has a molecular weight of 428.58 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-2-yl]benzenesulfonamide is sourced from PubChem (CID 164965241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).