(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide

C24H22N2O2S — CID 46566075

IUPAC(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C24H22N2O2S/c27-22(25-24(21-8-5-17-29-21)19-6-2-1-3-7-19)15-12-18-10-13-20(14-11-18)26-16-4-9-23(26)28/h1-3,5-8,10-15,17,24H,4,9,16H2,(H,25,27)/b15-12+
InChIKeyBQYFSBMSWLENKJ-NTCAYCPXSA-N
MW402.52 g/mol
LogP4.79
Rot. Bonds6

About (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide (PubChem CID 46566075) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide
PubChem CID46566075
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C24H22N2O2S/c27-22(25-24(21-8-5-17-29-21)19-6-2-1-3-7-19)15-12-18-10-13-20(14-11-18)26-16-4-9-23(26)28/h1-3,5-8,10-15,17,24H,4,9,16H2,(H,25,27)/b15-12+
InChIKeyBQYFSBMSWLENKJ-NTCAYCPXSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.79
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

(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 8865667
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55381351
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55491500
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46580043
N-benzhydryl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 2555391
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
N-[2-[[(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 55866569
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]prop-2-enamide
CID 24612920

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide (CID 46566075) is (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NC(c1ccccc1)c1cccs1.
What is the InChIKey of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide?
The InChIKey is BQYFSBMSWLENKJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-22(25-24(21-8-5-17-29-21)19-6-2-1-3-7-19)15-12-18-10-13-20(14-11-18)26-16-4-9-23(26)28/h1-3,5-8,10-15,17,24H,4,9,16H2,(H,25,27)/b15-12+.
What are the key properties of (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[phenyl(thiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 46566075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).