3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate

C17H18N2O4S2 — CID 59049326

IUPAC3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate
SMILESO=C(OCCCc1cccnc1)[C@@H]1CCN1S(=O)C(=O)c1cccs1
InChIInChI=1S/C17H18N2O4S2/c20-16(23-10-2-5-13-4-1-8-18-12-13)14-7-9-19(14)25(22)17(21)15-6-3-11-24-15/h1,3-4,6,8,11-12,14H,2,5,7,9-10H2/t14-,25?/m0/s1
InChIKeyZPXIDMQQSGGVRB-GQBYZMJGSA-N
MW378.48 g/mol
LogP2.20
Rot. Bonds7

About 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate

3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate (PubChem CID 59049326) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate
PubChem CID59049326
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate
SMILESO=C(OCCCc1cccnc1)[C@@H]1CCN1S(=O)C(=O)c1cccs1
InChIInChI=1S/C17H18N2O4S2/c20-16(23-10-2-5-13-4-1-8-18-12-13)14-7-9-19(14)25(22)17(21)15-6-3-11-24-15/h1,3-4,6,8,11-12,14H,2,5,7,9-10H2/t14-,25?/m0/s1
InChIKeyZPXIDMQQSGGVRB-GQBYZMJGSA-N
XLogP2.20
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl 2-(thiophene-2-carbonylsulfinyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707826
3-pyridin-3-ylpropyl (2S)-1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 70034862
(2S)-1-(2-oxo-2-thiophen-2-ylacetyl)-2-(3-pyridin-3-ylpropyl)azetidine-2-carboxylic acid
CID 70034866
3-pyridin-3-ylpropyl (2R)-1-(2-oxo-2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
CID 9799613
propyl (2S)-3-pyridin-3-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9967994
[2-[Methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
CID 17482395
3-Pyridin-3-ylpropyl 1-(2-oxo-2-thiophen-2-ylacetyl)azetidine-2-carboxylate
CID 18612448
[(1S,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
CID 26011369
[(1S,2R)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
CID 26011370
[(1R,2S)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
CID 26011371
[(1R,2R)-2-[methyl(thiophen-2-ylsulfonyl)amino]-1-phenylpropyl] pyridine-4-carboxylate
CID 26011372
3-Pyridin-3-ylpropyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55381196

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate (CID 59049326) is 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate is O=C(OCCCc1cccnc1)[C@@H]1CCN1S(=O)C(=O)c1cccs1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate?
The InChIKey is ZPXIDMQQSGGVRB-GQBYZMJGSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c20-16(23-10-2-5-13-4-1-8-18-12-13)14-7-9-19(14)25(22)17(21)15-6-3-11-24-15/h1,3-4,6,8,11-12,14H,2,5,7,9-10H2/t14-,25?/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate?
3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (2S)-1-(thiophene-2-carbonylsulfinyl)azetidine-2-carboxylate is sourced from PubChem (CID 59049326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).