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

C22H21BrCl2N2O2S — CID 10792265

IUPAC(E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H21BrCl2N2O2S/c23-17-13-15(4-7-19(17)30-20-8-6-16(24)14-18(20)25)5-9-21(28)26-10-2-12-27-11-1-3-22(27)29/h4-9,13-14H,1-3,10-12H2,(H,26,28)/b9-5+
InChIKeyNZDSKVKNJZPPBI-WEVVVXLNSA-N
MW528.30 g/mol
LogP6.05
Rot. Bonds8

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

(E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 10792265) has the molecular formula C22H21BrCl2N2O2S and a molecular weight of 528.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID10792265
Molecular FormulaC22H21BrCl2N2O2S
Molecular Weight528.30 g/mol
Exact Mass525.99
IUPAC Name(E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H21BrCl2N2O2S/c23-17-13-15(4-7-19(17)30-20-8-6-16(24)14-18(20)25)5-9-21(28)26-10-2-12-27-11-1-3-22(27)29/h4-9,13-14H,1-3,10-12H2,(H,26,28)/b9-5+
InChIKeyNZDSKVKNJZPPBI-WEVVVXLNSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.30
LogP ≤ 56.05
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-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 10792265) is (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Br)c1)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is NZDSKVKNJZPPBI-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H21BrCl2N2O2S/c23-17-13-15(4-7-19(17)30-20-8-6-16(24)14-18(20)25)5-9-21(28)26-10-2-12-27-11-1-3-22(27)29/h4-9,13-14H,1-3,10-12H2,(H,26,28)/b9-5+.
What are the key properties of (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 528.30 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 10792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).