3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide

C23H24BrClN2O3S — CID 57145092

IUPAC3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C(=O)CC[C@H]1CO
InChIInChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-9-6-16(14-19(21)25)7-10-22(29)26-12-3-13-27-17(15-28)8-11-23(27)30/h1-2,4-7,9-10,14,17,28H,3,8,11-13,15H2,(H,26,29)/t17-/m0/s1
InChIKeyXPAHBWJPJPIOTB-KRWDZBQOSA-N
MW523.88 g/mol
LogP4.76
Rot. Bonds9

About 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide

3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide (PubChem CID 57145092) 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-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide
PubChem CID57145092
Molecular FormulaC23H24BrClN2O3S
Molecular Weight523.88 g/mol
Exact Mass522.04
IUPAC Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C(=O)CC[C@H]1CO
InChIInChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-9-6-16(14-19(21)25)7-10-22(29)26-12-3-13-27-17(15-28)8-11-23(27)30/h1-2,4-7,9-10,14,17,28H,3,8,11-13,15H2,(H,26,29)/t17-/m0/s1
InChIKeyXPAHBWJPJPIOTB-KRWDZBQOSA-N
XLogP4.76
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 ≤ 54.76
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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Related Compounds

(2-Bromophenyl)[2-chloro-4-(E-((3-acetamidopyrrolidin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 9826426
(2-Bromophenyl)[2-chloro-4-(E-((2-(hydroxymethyl)piperidin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 9934259
(2-Bromophenyl)[2-chloro-4-(E-((3-(2-oxopyrrolidin-1-yl)prop-1-ylamino)carbonyl) ethenyl)phenyl]sulfide
CID 11712945
N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
CID 22023215
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498366
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498541
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 22498545
N-[1-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
CID 53701386
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 54258300
3-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54316287
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 54517894
[(2S)-1-[3-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoylamino]propyl]-5-oxopyrrolidin-2-yl]methyl acetate
CID 57052897

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide (CID 57145092) is 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide is O=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)NCCCN1C(=O)CC[C@H]1CO.
What is the InChIKey of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The InChIKey is XPAHBWJPJPIOTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24BrClN2O3S/c24-18-4-1-2-5-20(18)31-21-9-6-16(14-19(21)25)7-10-22(29)26-12-3-13-27-17(15-28)8-11-23(27)30/h1-2,4-7,9-10,14,17,28H,3,8,11-13,15H2,(H,26,29)/t17-/m0/s1.
What are the key properties of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide has a molecular weight of 523.88 g/mol, XLogP of 4.76, 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-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 57145092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).