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

C23H24BrClN2O3S — CID 54517894

IUPAC3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-8-6-16(12-19(21)25)7-9-22(29)26-10-3-11-27-14-17(15-28)13-23(27)30/h1-2,4-9,12,17,28H,3,10-11,13-15H2,(H,26,29)/t17-/m1/s1
InChIKeyYNRKBJUOVGKWFX-QGZVFWFLSA-N
MW523.88 g/mol
LogP4.61
Rot. Bonds9

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

3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (PubChem CID 54517894) has the molecular formula C23H24BrClN2O3S and a molecular weight of 523.88 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
PubChem CID54517894
Molecular FormulaC23H24BrClN2O3S
Molecular Weight523.88 g/mol
Exact Mass522.04
IUPAC Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-8-6-16(12-19(21)25)7-9-22(29)26-10-3-11-27-14-17(15-28)13-23(27)30/h1-2,4-9,12,17,28H,3,10-11,13-15H2,(H,26,29)/t17-/m1/s1
InChIKeyYNRKBJUOVGKWFX-QGZVFWFLSA-N
XLogP4.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (CID 54517894) is 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is O=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C[C@H](CO)CC1=O.
What is the InChIKey of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The InChIKey is YNRKBJUOVGKWFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-8-6-16(12-19(21)25)7-9-22(29)26-10-3-11-27-14-17(15-28)13-23(27)30/h1-2,4-9,12,17,28H,3,10-11,13-15H2,(H,26,29)/t17-/m1/s1.
What are the key properties of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-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 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 54517894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).