5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide

C18H18BrN3O4S — CID 3709391

IUPAC5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide
SMILESCCCOc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-2-9-26-12-5-3-11(4-6-12)22-16(23)10-13(18(22)25)20-21-17(24)14-7-8-15(19)27-14/h3-8,13,20H,2,9-10H2,1H3,(H,21,24)
InChIKeyDKYWPLIQTYEWLO-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.87
Rot. Bonds7

About 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide

5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide (PubChem CID 3709391) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide
PubChem CID3709391
Molecular FormulaC18H18BrN3O4S
Molecular Weight452.33 g/mol
Exact Mass451.02
IUPAC Name5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide
SMILESCCCOc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1
InChIInChI=1S/C18H18BrN3O4S/c1-2-9-26-12-5-3-11(4-6-12)22-16(23)10-13(18(22)25)20-21-17(24)14-7-8-15(19)27-14/h3-8,13,20H,2,9-10H2,1H3,(H,21,24)
InChIKeyDKYWPLIQTYEWLO-UHFFFAOYSA-N
XLogP2.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl]-4-propoxybenzohydrazide
CID 2119955
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063
2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51659053
(3R)-3-(4-ethylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7928162
(3R)-3-(1-adamantylmethylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7236087
N'-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-hydroxybutanehydrazide
CID 7025893
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide (CID 3709391) is 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide is CCCOc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1.
What is the InChIKey of 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide?
The InChIKey is DKYWPLIQTYEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-2-9-26-12-5-3-11(4-6-12)22-16(23)10-13(18(22)25)20-21-17(24)14-7-8-15(19)27-14/h3-8,13,20H,2,9-10H2,1H3,(H,21,24).
What are the key properties of 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide?
5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide has a molecular weight of 452.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]thiophene-2-carbohydrazide is sourced from PubChem (CID 3709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).