3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide

C16H20N2O2S — CID 163009596

IUPAC3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide
SMILESCSC=CC(=O)N[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-21-11-9-15(19)17-14-8-5-10-18(14)16(20)12-13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyBGSFJYXXOZUXIG-AWEZNQCLSA-N
MW304.42 g/mol
LogP2.17
Rot. Bonds5

About 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide

3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide (PubChem CID 163009596) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide
PubChem CID163009596
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide
SMILESCSC=CC(=O)N[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-21-11-9-15(19)17-14-8-5-10-18(14)16(20)12-13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyBGSFJYXXOZUXIG-AWEZNQCLSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
N-hydroxy-3-[4-[1-(2-phenylacetyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 76728695
(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
CID 162941607
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
CID 163029779
(2S)-N-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 89035815
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
methyl 4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 47897958
N-(1-cyclopropylpiperidin-4-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47881551
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide (CID 163009596) is 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide is CSC=CC(=O)N[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide?
The InChIKey is BGSFJYXXOZUXIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-21-11-9-15(19)17-14-8-5-10-18(14)16(20)12-13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide?
3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 304.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 163009596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).