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

C22H22BrClN2O2S — CID 11712945

IUPAC(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H22BrClN2O2S/c23-17-5-1-2-6-19(17)29-20-10-8-16(15-18(20)24)9-11-21(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)/b11-9+
InChIKeyRBPWYWBQPMOHOS-PKNBQFBNSA-N
MW493.85 g/mol
LogP5.40
Rot. Bonds8

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

(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 11712945) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID11712945
Molecular FormulaC22H22BrClN2O2S
Molecular Weight493.85 g/mol
Exact Mass492.03
IUPAC Name(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1CCCC1=O
InChIInChI=1S/C22H22BrClN2O2S/c23-17-5-1-2-6-19(17)29-20-10-8-16(15-18(20)24)9-11-21(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)/b11-9+
InChIKeyRBPWYWBQPMOHOS-PKNBQFBNSA-N
XLogP5.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 55.40
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-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 11712945) is (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is RBPWYWBQPMOHOS-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c23-17-5-1-2-6-19(17)29-20-10-8-16(15-18(20)24)9-11-21(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)/b11-9+.
What are the key properties of (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 493.85 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 11712945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).