(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C22H19ClN2O3S — CID 30749480

IUPAC(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)nc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-14-4-7-16(8-5-14)25-20(26)11-17(21(25)18-3-2-10-29-18)22(27)28-13-15-6-9-19(23)24-12-15/h2-10,12,17,21H,11,13H2,1H3/t17-,21-/m0/s1
InChIKeyQWWZJFAOPFHVQT-UWJYYQICSA-N
MW426.93 g/mol
LogP4.94
Rot. Bonds5

About (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 30749480) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID30749480
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)nc3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C22H19ClN2O3S/c1-14-4-7-16(8-5-14)25-20(26)11-17(21(25)18-3-2-10-29-18)22(27)28-13-15-6-9-19(23)24-12-15/h2-10,12,17,21H,11,13H2,1H3/t17-,21-/m0/s1
InChIKeyQWWZJFAOPFHVQT-UWJYYQICSA-N
XLogP4.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 30749480) is (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3ccc(Cl)nc3)[C@H]2c2cccs2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is QWWZJFAOPFHVQT-UWJYYQICSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-14-4-7-16(8-5-14)25-20(26)11-17(21(25)18-3-2-10-29-18)22(27)28-13-15-6-9-19(23)24-12-15/h2-10,12,17,21H,11,13H2,1H3/t17-,21-/m0/s1.
What are the key properties of (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 426.93 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 30749480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).