5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol

C19H21N3O2S — CID 170443425

IUPAC5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1cc(N[C@@H]2CCCC[C@@H]2O)nnc1-c1ccc2sccc2c1O
InChIInChI=1S/C19H21N3O2S/c1-11-10-17(20-14-4-2-3-5-15(14)23)21-22-18(11)13-6-7-16-12(19(13)24)8-9-25-16/h6-10,14-15,23-24H,2-5H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyAKYFELMWECZVRI-CABCVRRESA-N
MW355.46 g/mol
LogP4.09
Rot. Bonds3

About 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol

5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol (PubChem CID 170443425) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
PubChem CID170443425
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1cc(N[C@@H]2CCCC[C@@H]2O)nnc1-c1ccc2sccc2c1O
InChIInChI=1S/C19H21N3O2S/c1-11-10-17(20-14-4-2-3-5-15(14)23)21-22-18(11)13-6-7-16-12(19(13)24)8-9-25-16/h6-10,14-15,23-24H,2-5H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyAKYFELMWECZVRI-CABCVRRESA-N
XLogP4.09
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol with MolForge

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Related Compounds

5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol
CID 171586099
5-[6-[[(6R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol
CID 170443209
2-[6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-5-prop-1-ynylphenol
CID 171545314
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837838
5-[(5aS,9aR)-4-methyl-6,7,8,9,9a,10-hexahydro-5aH-pyridazino[4,3-b][1,4]benzoxazin-3-yl]-1-benzothiophen-4-ol
CID 170443776
5-[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 170444102
5-[6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]-1-benzothiophen-4-ol
CID 171837978
5-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-4-methylpyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 167137940
5-cyclopropyl-2-[4-methyl-6-[[(3R)-piperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 167138214
5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
CID 176918087
2-[[2-amino-6-(methylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 80826322
2-[(2-hydroxycycloheptyl)amino]-6-methylpyridine-4-carbonitrile
CID 114769770

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The IUPAC name of 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol (CID 170443425) is 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol.
What is the SMILES notation for 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The canonical SMILES for 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol is Cc1cc(N[C@@H]2CCCC[C@@H]2O)nnc1-c1ccc2sccc2c1O.
What is the InChIKey of 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
The InChIKey is AKYFELMWECZVRI-CABCVRRESA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11-10-17(20-14-4-2-3-5-15(14)23)21-22-18(11)13-6-7-16-12(19(13)24)8-9-25-16/h6-10,14-15,23-24H,2-5H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol?
5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol has a molecular weight of 355.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R,2S)-2-hydroxycyclohexyl]amino]-4-methylpyridazin-3-yl]-1-benzothiophen-4-ol is sourced from PubChem (CID 170443425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).