(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C17H17N3O3S — CID 94820256

IUPAC(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1ncccc1[N+](=O)[O-])c1ccccc1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-17(19-11-4-5-12-19)15(13-7-2-1-3-8-13)24-16-14(20(22)23)9-6-10-18-16/h1-3,6-10,15H,4-5,11-12H2/t15-/m0/s1
InChIKeyHLNQGCUYMAGOKF-HNNXBMFYSA-N
MW343.41 g/mol
LogP3.45
Rot. Bonds5

About (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 94820256) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID94820256
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](Sc1ncccc1[N+](=O)[O-])c1ccccc1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-17(19-11-4-5-12-19)15(13-7-2-1-3-8-13)24-16-14(20(22)23)9-6-10-18-16/h1-3,6-10,15H,4-5,11-12H2/t15-/m0/s1
InChIKeyHLNQGCUYMAGOKF-HNNXBMFYSA-N
XLogP3.45
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-nitrophenyl)-6-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739664
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
CID 40657752
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7702372
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
CID 15142116
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
4-amino-2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanylpyrimidine-5-carbonitrile
CID 40657796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 94820256) is (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is O=C([C@@H](Sc1ncccc1[N+](=O)[O-])c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is HLNQGCUYMAGOKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17(19-11-4-5-12-19)15(13-7-2-1-3-8-13)24-16-14(20(22)23)9-6-10-18-16/h1-3,6-10,15H,4-5,11-12H2/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 343.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 94820256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).