(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol

C16H21N3O2S — CID 125142004

IUPAC(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
SMILESCOc1ccc(CN2CCC[C@@H]2C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H21N3O2S/c1-21-16-7-6-12(17-18-16)11-19-8-2-4-13(19)10-14(20)15-5-3-9-22-15/h3,5-7,9,13-14,20H,2,4,8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyYIOQPEWIHJWNMJ-KGLIPLIRSA-N
MW319.43 g/mol
LogP2.63
Rot. Bonds6

About (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol

(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol (PubChem CID 125142004) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
PubChem CID125142004
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
SMILESCOc1ccc(CN2CCC[C@@H]2C[C@H](O)c2cccs2)nn1
InChIInChI=1S/C16H21N3O2S/c1-21-16-7-6-12(17-18-16)11-19-8-2-4-13(19)10-14(20)15-5-3-9-22-15/h3,5-7,9,13-14,20H,2,4,8,10-11H2,1H3/t13-,14+/m1/s1
InChIKeyYIOQPEWIHJWNMJ-KGLIPLIRSA-N
XLogP2.63
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(4-fluorophenyl)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 125141845
(1S)-1-(4-fluorophenyl)-2-[(2S)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 125141846
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
2-(1-benzylpyrrolidin-2-yl)-1-thiophen-2-ylethanol
CID 111858444
2-[1-(2-propan-2-yloxyethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858445
2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
CID 136552433
2-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858466
2-[1-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111916361
ethyl 3-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]propanoate
CID 111858454
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122029381
4-[2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidin-1-yl]butanoic acid
CID 119149321
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768252

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The IUPAC name of (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol (CID 125142004) is (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol is COc1ccc(CN2CCC[C@@H]2C[C@H](O)c2cccs2)nn1.
What is the InChIKey of (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The InChIKey is YIOQPEWIHJWNMJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-21-16-7-6-12(17-18-16)11-19-8-2-4-13(19)10-14(20)15-5-3-9-22-15/h3,5-7,9,13-14,20H,2,4,8,10-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
(1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol has a molecular weight of 319.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R)-1-[(6-methoxypyridazin-3-yl)methyl]pyrrolidin-2-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 125142004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).