(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide

C16H17N3OS — CID 99696678

IUPAC(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C16H17N3OS/c20-16(7-6-14-4-3-11-21-14)18-13-8-10-19(12-13)15-5-1-2-9-17-15/h1-7,9,11,13H,8,10,12H2,(H,18,20)/b7-6+/t13-/m0/s1
InChIKeyDNGAQEDZUPDWQB-YBJDMEARSA-N
MW299.40 g/mol
LogP2.55
Rot. Bonds4

About (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 99696678) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID99696678
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C16H17N3OS/c20-16(7-6-14-4-3-11-21-14)18-13-8-10-19(12-13)15-5-1-2-9-17-15/h1-7,9,11,13H,8,10,12H2,(H,18,20)/b7-6+/t13-/m0/s1
InChIKeyDNGAQEDZUPDWQB-YBJDMEARSA-N
XLogP2.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide (CID 99696678) is (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is DNGAQEDZUPDWQB-YBJDMEARSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-16(7-6-14-4-3-11-21-14)18-13-8-10-19(12-13)15-5-1-2-9-17-15/h1-7,9,11,13H,8,10,12H2,(H,18,20)/b7-6+/t13-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 299.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 99696678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).