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

C20H22N2O2S — CID 134011628

IUPAC(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccsc1CN(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-11-13-25-18(15)14-21(2)19(23)10-7-16-5-8-17(9-6-16)22-12-3-4-20(22)24/h5-11,13H,3-4,12,14H2,1-2H3/b10-7+
InChIKeyFFPLOFFNGDLRNK-JXMROGBWSA-N
MW354.48 g/mol
LogP3.86
Rot. Bonds5

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

(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 134011628) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID134011628
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccsc1CN(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-11-13-25-18(15)14-21(2)19(23)10-7-16-5-8-17(9-6-16)22-12-3-4-20(22)24/h5-11,13H,3-4,12,14H2,1-2H3/b10-7+
InChIKeyFFPLOFFNGDLRNK-JXMROGBWSA-N
XLogP3.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9395109
2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
CID 126796017
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
(E)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41464447
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(E)-N-[(2-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55498850
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 3-methylthiophene-2-carboxylate
CID 8647743
(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60586113
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76870512
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 134011628) is (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1ccsc1CN(C)C(=O)/C=C/c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is FFPLOFFNGDLRNK-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-11-13-25-18(15)14-21(2)19(23)10-7-16-5-8-17(9-6-16)22-12-3-4-20(22)24/h5-11,13H,3-4,12,14H2,1-2H3/b10-7+.
What are the key properties of (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 134011628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).