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

C22H22Cl2N2O2S — CID 10765913

IUPAC(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H22Cl2N2O2S/c23-17-8-9-20(19(24)15-17)29-18-5-1-4-16(14-18)7-10-21(27)25-11-3-13-26-12-2-6-22(26)28/h1,4-5,7-10,14-15H,2-3,6,11-13H2,(H,25,27)/b10-7+
InChIKeyXYVMREVGRHBAGZ-JXMROGBWSA-N
MW449.40 g/mol
LogP5.29
Rot. Bonds8

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

(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 10765913) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID10765913
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H22Cl2N2O2S/c23-17-8-9-20(19(24)15-17)29-18-5-1-4-16(14-18)7-10-21(27)25-11-3-13-26-12-2-6-22(26)28/h1,4-5,7-10,14-15H,2-3,6,11-13H2,(H,25,27)/b10-7+
InChIKeyXYVMREVGRHBAGZ-JXMROGBWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 10765913) is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is XYVMREVGRHBAGZ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c23-17-8-9-20(19(24)15-17)29-18-5-1-4-16(14-18)7-10-21(27)25-11-3-13-26-12-2-6-22(26)28/h1,4-5,7-10,14-15H,2-3,6,11-13H2,(H,25,27)/b10-7+.
What are the key properties of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[3-(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-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 10765913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).