(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C17H19N3O2S — CID 134710512

IUPAC(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1
InChIInChI=1S/C17H19N3O2S/c21-5-1-2-13-6-16(23-12-13)10-20-9-14(17(22)11-20)7-15-8-18-3-4-19-15/h3-4,6,8,12,14,17,21-22H,5,7,9-11H2/t14-,17-/m1/s1
InChIKeyQGTAQDFMIRALJS-RHSMWYFYSA-N
MW329.43 g/mol
LogP0.92
Rot. Bonds4

About (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134710512) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134710512
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1
InChIInChI=1S/C17H19N3O2S/c21-5-1-2-13-6-16(23-12-13)10-20-9-14(17(22)11-20)7-15-8-18-3-4-19-15/h3-4,6,8,12,14,17,21-22H,5,7,9-11H2/t14-,17-/m1/s1
InChIKeyQGTAQDFMIRALJS-RHSMWYFYSA-N
XLogP0.92
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134696202
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133131233
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
(3S,4R)-1-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135090193
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134710512) is (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is OCC#Cc1csc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is QGTAQDFMIRALJS-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-5-1-2-13-6-16(23-12-13)10-20-9-14(17(22)11-20)7-15-8-18-3-4-19-15/h3-4,6,8,12,14,17,21-22H,5,7,9-11H2/t14-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 329.43 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134710512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).