N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C21H22N2O2S — CID 72685032

IUPACN-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCSCc1ccc(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-26-15-17-4-9-18(10-5-17)22-20(24)13-8-16-6-11-19(12-7-16)23-14-2-3-21(23)25/h4-13H,2-3,14-15H2,1H3,(H,22,24)
InChIKeyDMMRXWRYTVXIIG-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.33
Rot. Bonds6

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

N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 72685032) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID72685032
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCSCc1ccc(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H22N2O2S/c1-26-15-17-4-9-18(10-5-17)22-20(24)13-8-16-6-11-19(12-7-16)23-14-2-3-21(23)25/h4-13H,2-3,14-15H2,1H3,(H,22,24)
InChIKeyDMMRXWRYTVXIIG-UHFFFAOYSA-N
XLogP4.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.33
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-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 25469691
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55381351
(E)-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 98850958

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 72685032) is N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CSCc1ccc(NC(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is DMMRXWRYTVXIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-26-15-17-4-9-18(10-5-17)22-20(24)13-8-16-6-11-19(12-7-16)23-14-2-3-21(23)25/h4-13H,2-3,14-15H2,1H3,(H,22,24).
What are the key properties of N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 366.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 72685032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).