[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C15H17N3O2S — CID 134709698

IUPAC[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C15H17N3O2S/c1-10-2-5-21-14(10)15(20)18-8-11(13(19)9-18)6-12-7-16-3-4-17-12/h2-5,7,11,13,19H,6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyWUXXEFMQEBFXCZ-DGCLKSJQSA-N
MW303.39 g/mol
LogP1.52
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 134709698) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID134709698
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C15H17N3O2S/c1-10-2-5-21-14(10)15(20)18-8-11(13(19)9-18)6-12-7-16-3-4-17-12/h2-5,7,11,13,19H,6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyWUXXEFMQEBFXCZ-DGCLKSJQSA-N
XLogP1.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 134705378
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
(1,5-dimethylpyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700217
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 135095745
3-(2,4-dimethylphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135119858
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 134709698) is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is WUXXEFMQEBFXCZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-2-5-21-14(10)15(20)18-8-11(13(19)9-18)6-12-7-16-3-4-17-12/h2-5,7,11,13,19H,6,8-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 303.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 134709698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).