[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C17H23N3O3S — CID 97470727

IUPAC[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H23N3O3S/c1-19-12-13(11-18-19)10-14-15(23-8-7-22-2)5-6-20(14)17(21)16-4-3-9-24-16/h3-4,9,11-12,14-15H,5-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyBKINBVVPHRTOFO-GJZGRUSLSA-N
MW349.46 g/mol
LogP1.97
Rot. Bonds7

About [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 97470727) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID97470727
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCOCCO[C@H]1CCN(C(=O)c2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H23N3O3S/c1-19-12-13(11-18-19)10-14-15(23-8-7-22-2)5-6-20(14)17(21)16-4-3-9-24-16/h3-4,9,11-12,14-15H,5-8,10H2,1-2H3/t14-,15-/m0/s1
InChIKeyBKINBVVPHRTOFO-GJZGRUSLSA-N
XLogP1.97
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97384245
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470721
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97384259
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470666
(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131690017
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470279
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131690005
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470668
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 97470727) is [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is COCCO[C@H]1CCN(C(=O)c2cccs2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BKINBVVPHRTOFO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19-12-13(11-18-19)10-14-15(23-8-7-22-2)5-6-20(14)17(21)16-4-3-9-24-16/h3-4,9,11-12,14-15H,5-8,10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 349.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97470727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).