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

C22H21BrCl2N2O2S — CID 20765623

IUPAC(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H21BrCl2N2O2S/c23-16-4-1-5-17(14-16)30-18-9-7-15(21(24)22(18)25)8-10-19(28)26-11-3-13-27-12-2-6-20(27)29/h1,4-5,7-10,14H,2-3,6,11-13H2,(H,26,28)/b10-8+
InChIKeyHUBXISUPZNBARK-CSKARUKUSA-N
MW528.30 g/mol
LogP6.05
Rot. Bonds8

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

(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 20765623) has the molecular formula C22H21BrCl2N2O2S and a molecular weight of 528.30 g/mol. Its IUPAC name is (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID20765623
Molecular FormulaC22H21BrCl2N2O2S
Molecular Weight528.30 g/mol
Exact Mass525.99
IUPAC Name(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl)NCCCN1CCCC1=O
InChIInChI=1S/C22H21BrCl2N2O2S/c23-16-4-1-5-17(14-16)30-18-9-7-15(21(24)22(18)25)8-10-19(28)26-11-3-13-27-12-2-6-20(27)29/h1,4-5,7-10,14H,2-3,6,11-13H2,(H,26,28)/b10-8+
InChIKeyHUBXISUPZNBARK-CSKARUKUSA-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-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 20765623) is (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2cccc(Br)c2)c(Cl)c1Cl)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is HUBXISUPZNBARK-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21BrCl2N2O2S/c23-16-4-1-5-17(14-16)30-18-9-7-15(21(24)22(18)25)8-10-19(28)26-11-3-13-27-12-2-6-20(27)29/h1,4-5,7-10,14H,2-3,6,11-13H2,(H,26,28)/b10-8+.
What are the key properties of (E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-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-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 20765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).