(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

C20H20BrN3O4S — CID 41297130

IUPAC(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCSc1cccc(N2C[C@@H](C(=O)NNC(=O)COc3cccc(Br)c3)CC2=O)c1
InChIInChI=1S/C20H20BrN3O4S/c1-29-17-7-3-5-15(10-17)24-11-13(8-19(24)26)20(27)23-22-18(25)12-28-16-6-2-4-14(21)9-16/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,25)(H,23,27)/t13-/m0/s1
InChIKeySYBCRDSFFWPKDO-ZDUSSCGKSA-N
MW478.37 g/mol
LogP2.75
Rot. Bonds6

About (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 41297130) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID41297130
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCSc1cccc(N2C[C@@H](C(=O)NNC(=O)COc3cccc(Br)c3)CC2=O)c1
InChIInChI=1S/C20H20BrN3O4S/c1-29-17-7-3-5-15(10-17)24-11-13(8-19(24)26)20(27)23-22-18(25)12-28-16-6-2-4-14(21)9-16/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,25)(H,23,27)/t13-/m0/s1
InChIKeySYBCRDSFFWPKDO-ZDUSSCGKSA-N
XLogP2.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 41297126
N'-[1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 42908925
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 7910780
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 41297130) is (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is CSc1cccc(N2C[C@@H](C(=O)NNC(=O)COc3cccc(Br)c3)CC2=O)c1.
What is the InChIKey of (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is SYBCRDSFFWPKDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-29-17-7-3-5-15(10-17)24-11-13(8-19(24)26)20(27)23-22-18(25)12-28-16-6-2-4-14(21)9-16/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,25)(H,23,27)/t13-/m0/s1.
What are the key properties of (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
(3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 478.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(3-bromophenoxy)acetyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 41297130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).