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

C14H15N3O2S — CID 134705378

IUPAC[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15N3O2S/c18-13-8-17(14(19)10-1-4-20-9-10)7-11(13)5-12-6-15-2-3-16-12/h1-4,6,9,11,13,18H,5,7-8H2/t11-,13-/m1/s1
InChIKeyROVGRHKTAWIUAQ-DGCLKSJQSA-N
MW289.36 g/mol
LogP1.21
Rot. Bonds3

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

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 134705378) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID134705378
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H15N3O2S/c18-13-8-17(14(19)10-1-4-20-9-10)7-11(13)5-12-6-15-2-3-16-12/h1-4,6,9,11,13,18H,5,7-8H2/t11-,13-/m1/s1
InChIKeyROVGRHKTAWIUAQ-DGCLKSJQSA-N
XLogP1.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 134709698
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
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]-(1-methylimidazol-4-yl)methanone
CID 135096827
3-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 135100420
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 135095745
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
(3-amino-1H-pyrazol-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135111113

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 134705378) is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ROVGRHKTAWIUAQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-13-8-17(14(19)10-1-4-20-9-10)7-11(13)5-12-6-15-2-3-16-12/h1-4,6,9,11,13,18H,5,7-8H2/t11-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 289.36 g/mol, XLogP of 1.21, 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 134705378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).