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

C20H23N3O2S — CID 171586099

IUPAC5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1c(N[C@H]2CCCC[C@@H]2O)nnc(-c2ccc3sccc3c2O)c1C
InChIInChI=1S/C20H23N3O2S/c1-11-12(2)20(21-15-5-3-4-6-16(15)24)23-22-18(11)14-7-8-17-13(19(14)25)9-10-26-17/h7-10,15-16,24-25H,3-6H2,1-2H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyBNRUEFKKWYHZGG-HOTGVXAUSA-N
MW369.49 g/mol
LogP4.40
Rot. Bonds3

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

5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol (PubChem CID 171586099) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol
PubChem CID171586099
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol
SMILESCc1c(N[C@H]2CCCC[C@@H]2O)nnc(-c2ccc3sccc3c2O)c1C
InChIInChI=1S/C20H23N3O2S/c1-11-12(2)20(21-15-5-3-4-6-16(15)24)23-22-18(11)14-7-8-17-13(19(14)25)9-10-26-17/h7-10,15-16,24-25H,3-6H2,1-2H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyBNRUEFKKWYHZGG-HOTGVXAUSA-N
XLogP4.40
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol?
The IUPAC name of 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol (CID 171586099) is 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol.
What is the SMILES notation for 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol?
The canonical SMILES for 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol is Cc1c(N[C@H]2CCCC[C@@H]2O)nnc(-c2ccc3sccc3c2O)c1C.
What is the InChIKey of 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol?
The InChIKey is BNRUEFKKWYHZGG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-11-12(2)20(21-15-5-3-4-6-16(15)24)23-22-18(11)14-7-8-17-13(19(14)25)9-10-26-17/h7-10,15-16,24-25H,3-6H2,1-2H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol?
5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol has a molecular weight of 369.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4,5-dimethylpyridazin-3-yl]-1-benzothiophen-4-ol is sourced from PubChem (CID 171586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).