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

C23H24BrClN2O3S — CID 22498545

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

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (PubChem CID 22498545) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
• PubChem CID: 22498545
• Molecular Formula: C23H24BrClN2O3S
• Molecular Weight: 523.88 g/mol
• Exact Mass: 522.04
• IUPAC Name: 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
• SMILES: C=C(C(=O)NCCCN1CC(CO)CC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1
• InChI: InChI=1S/C23H24BrClN2O3S/c1-15(23(30)26-9-4-10-27-13-16(14-28)11-22(27)29)17-7-8-21(19(25)12-17)31-20-6-3-2-5-18(20)24/h2-3,5-8,12,16,28H,1,4,9-11,13-14H2,(H,26,30)
• InChIKey: PSKJJWOYIWCDNJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?

The IUPAC name of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (CID 22498545) is 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

What is the SMILES notation for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?

The canonical SMILES for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is C=C(C(=O)NCCCN1CC(CO)CC1=O)c1ccc(Sc2ccccc2Br)c(Cl)c1.

What is the InChIKey of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?

The InChIKey is PSKJJWOYIWCDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c1-15(23(30)26-9-4-10-27-13-16(14-28)11-22(27)29)17-7-8-21(19(25)12-17)31-20-6-3-2-5-18(20)24/h2-3,5-8,12,16,28H,1,4,9-11,13-14H2,(H,26,30).

What are the key properties of 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?

2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide has a molecular weight of 523.88 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 22498545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).