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

C22H24N2O2S — CID 24611069

IUPAC(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-17-4-11-20(12-5-17)27-16-14-23-21(25)13-8-18-6-9-19(10-7-18)24-15-2-3-22(24)26/h4-13H,2-3,14-16H2,1H3,(H,23,25)/b13-8+
InChIKeyAQUITCFNGSPMGD-MDWZMJQESA-N
MW380.51 g/mol
LogP4.04
Rot. Bonds7

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

(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 24611069) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID24611069
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(SCCNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C22H24N2O2S/c1-17-4-11-20(12-5-17)27-16-14-23-21(25)13-8-18-6-9-19(10-7-18)24-15-2-3-22(24)26/h4-13H,2-3,14-16H2,1H3,(H,23,25)/b13-8+
InChIKeyAQUITCFNGSPMGD-MDWZMJQESA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55494756
(E)-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26071315
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122
(Z)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 94161781
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
methyl (2S)-2-methyl-2-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]butanoate
CID 94798080
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 24611069) is (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1ccc(SCCNC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is AQUITCFNGSPMGD-MDWZMJQESA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-17-4-11-20(12-5-17)27-16-14-23-21(25)13-8-18-6-9-19(10-7-18)24-15-2-3-22(24)26/h4-13H,2-3,14-16H2,1H3,(H,23,25)/b13-8+.
What are the key properties of (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 380.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24611069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).