(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide

C17H23NO3S — CID 95287712

IUPAC(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
SMILESC/C(=C\C(=O)NC[C@@H]1CCS(=O)(=O)C1)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-14(7-8-15-5-3-2-4-6-15)11-17(19)18-12-16-9-10-22(20,21)13-16/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,19)/b14-11+/t16-/m0/s1
InChIKeyBDMMWQNPGJLDJY-UKYUDJEDSA-N
MW321.44 g/mol
LogP2.12
Rot. Bonds6

About (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide

(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide (PubChem CID 95287712) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
PubChem CID95287712
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
SMILESC/C(=C\C(=O)NC[C@@H]1CCS(=O)(=O)C1)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-14(7-8-15-5-3-2-4-6-15)11-17(19)18-12-16-9-10-22(20,21)13-16/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,19)/b14-11+/t16-/m0/s1
InChIKeyBDMMWQNPGJLDJY-UKYUDJEDSA-N
XLogP2.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.12
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

1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
(Z)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-5-phenylpent-2-enamide
CID 86876341
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
(Z)-3-methyl-5-phenyl-N-prop-2-ynylpent-2-enamide
CID 75364637
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 47023694
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
3-(2-bromophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 47282656
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide?
The IUPAC name of (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide (CID 95287712) is (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide.
What is the SMILES notation for (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide?
The canonical SMILES for (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide is C/C(=C\C(=O)NC[C@@H]1CCS(=O)(=O)C1)CCc1ccccc1.
What is the InChIKey of (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide?
The InChIKey is BDMMWQNPGJLDJY-UKYUDJEDSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-14(7-8-15-5-3-2-4-6-15)11-17(19)18-12-16-9-10-22(20,21)13-16/h2-6,11,16H,7-10,12-13H2,1H3,(H,18,19)/b14-11+/t16-/m0/s1.
What are the key properties of (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide?
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide has a molecular weight of 321.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide is sourced from PubChem (CID 95287712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).