(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C22H22Cl2N2O2S — CID 10837207

IUPAC(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H22Cl2N2O2S/c23-17-9-10-20(18(24)15-17)29-19-6-2-1-5-16(19)8-11-21(27)25-12-4-14-26-13-3-7-22(26)28/h1-2,5-6,8-11,15H,3-4,7,12-14H2,(H,25,27)/b11-8+
InChIKeyMRRPIOMZRFFWSS-DHZHZOJOSA-N
MW449.40 g/mol
LogP5.29
Rot. Bonds8

About (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 10837207) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID10837207
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H22Cl2N2O2S/c23-17-9-10-20(18(24)15-17)29-19-6-2-1-5-16(19)8-11-21(27)25-12-4-14-26-13-3-7-22(26)28/h1-2,5-6,8-11,15H,3-4,7,12-14H2,(H,25,27)/b11-8+
InChIKeyMRRPIOMZRFFWSS-DHZHZOJOSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.29
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

A-350619
CID 11111893
3-[3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 9935010
3-[3-Bromo-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10792265
(2,4-Dichlorophenyl)[2-(E-((6-hydroxyhexylamino)carbonyl)ethenyl)phenyl]sulfide
CID 9954095
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-(2-hydroxy-ethyl)-acrylamide
CID 10571024
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10765913
3-[4-(2,4-Dichloro-phenylsulfanyl)-3-(3-morpholin-4-yl-3-oxo-propenyl)-phenyl]-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-acrylamide
CID 10769686
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N-phenethyl-acrylamide
CID 11796777
3-[2-(4-chlorophenyl)sulfanylphenyl]-N-[4-(dimethylamino)butyl]prop-2-enamide
CID 66878770
(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 16661688
3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 73301396
(2E)-3-{2-[(4-chlorophenyl)thio]phenyl}-N-ethylacrylamide
CID 9973147

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 10837207) is (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is MRRPIOMZRFFWSS-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c23-17-9-10-20(18(24)15-17)29-19-6-2-1-5-16(19)8-11-21(27)25-12-4-14-26-13-3-7-22(26)28/h1-2,5-6,8-11,15H,3-4,7,12-14H2,(H,25,27)/b11-8+.
What are the key properties of (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 449.40 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 10837207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).