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

C22H22ClFN2O2S — CID 16661688

IUPAC(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(F)cc2)cc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H22ClFN2O2S/c23-20-15-19(29-18-9-6-17(24)7-10-18)8-4-16(20)5-11-21(27)25-12-2-14-26-13-1-3-22(26)28/h4-11,15H,1-3,12-14H2,(H,25,27)/b11-5+
InChIKeyUVLHSCBBOQNYTR-VZUCSPMQSA-N
MW432.95 g/mol
LogP4.77
Rot. Bonds8

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

(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 16661688) has the molecular formula C22H22ClFN2O2S and a molecular weight of 432.95 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID16661688
Molecular FormulaC22H22ClFN2O2S
Molecular Weight432.95 g/mol
Exact Mass432.11
IUPAC Name(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(F)cc2)cc1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H22ClFN2O2S/c23-20-15-19(29-18-9-6-17(24)7-10-18)8-4-16(20)5-11-21(27)25-12-2-14-26-13-1-3-22(26)28/h4-11,15H,1-3,12-14H2,(H,25,27)/b11-5+
InChIKeyUVLHSCBBOQNYTR-VZUCSPMQSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 16661688) is (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccc(F)cc2)cc1Cl)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is UVLHSCBBOQNYTR-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H22ClFN2O2S/c23-20-15-19(29-18-9-6-17(24)7-10-18)8-4-16(20)5-11-21(27)25-12-2-14-26-13-1-3-22(26)28/h4-11,15H,1-3,12-14H2,(H,25,27)/b11-5+.
What are the key properties of (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 432.95 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(4-fluorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 16661688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).