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

C14H14ClN3O2S — CID 134700251

IUPAC(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H14ClN3O2S/c15-13-2-1-12(21-13)14(20)18-7-9(11(19)8-18)5-10-6-16-3-4-17-10/h1-4,6,9,11,19H,5,7-8H2/t9-,11-/m1/s1
InChIKeyKZWFHFRONQQJGZ-MWLCHTKSSA-N
MW323.81 g/mol
LogP1.87
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134700251) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134700251
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C14H14ClN3O2S/c15-13-2-1-12(21-13)14(20)18-7-9(11(19)8-18)5-10-6-16-3-4-17-10/h1-4,6,9,11,19H,5,7-8H2/t9-,11-/m1/s1
InChIKeyKZWFHFRONQQJGZ-MWLCHTKSSA-N
XLogP1.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 134705378
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]-(3-methylthiophen-2-yl)methanone
CID 134709698
(5-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671594
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]-naphthalen-1-ylmethanone
CID 134697461
2-(2-hydroxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110317
(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]-(1-methylimidazol-4-yl)methanone
CID 135096827
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
[(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

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 134700251) is (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)s1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KZWFHFRONQQJGZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-13-2-1-12(21-13)14(20)18-7-9(11(19)8-18)5-10-6-16-3-4-17-10/h1-4,6,9,11,19H,5,7-8H2/t9-,11-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 323.81 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134700251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).