(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C17H21N3O2S — CID 51959608

IUPAC(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCCOc1ncccc1CNC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16-13(6-3-9-18-16)12-19-17(21)20-10-4-7-14(20)15-8-5-11-23-15/h3,5-6,8-9,11,14H,2,4,7,10,12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeySPFVZMNPTSLKIL-AWEZNQCLSA-N
MW331.44 g/mol
LogP3.59
Rot. Bonds5

About (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 51959608) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID51959608
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCCOc1ncccc1CNC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C17H21N3O2S/c1-2-22-16-13(6-3-9-18-16)12-19-17(21)20-10-4-7-14(20)15-8-5-11-23-15/h3,5-6,8-9,11,14H,2,4,7,10,12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeySPFVZMNPTSLKIL-AWEZNQCLSA-N
XLogP3.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 51959608) is (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is CCOc1ncccc1CNC(=O)N1CCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is SPFVZMNPTSLKIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-22-16-13(6-3-9-18-16)12-19-17(21)20-10-4-7-14(20)15-8-5-11-23-15/h3,5-6,8-9,11,14H,2,4,7,10,12H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 51959608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).