N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide

C22H17ClN4O5S — CID 20824178

IUPACN-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
SMILESN/C(COc1cccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1)=N\O
InChIInChI=1S/C22H17ClN4O5S/c23-17-8-7-16(33-17)20(28)25-15-6-2-5-14-19(15)22(30)27(21(14)29)10-12-3-1-4-13(9-12)32-11-18(24)26-31/h1-9,31H,10-11H2,(H2,24,26)(H,25,28)
InChIKeyWDWKZSDIOLWFKE-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide

N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide (PubChem CID 20824178) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
PubChem CID20824178
Molecular FormulaC22H17ClN4O5S
Molecular Weight484.92 g/mol
Exact Mass484.06
IUPAC NameN-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
SMILESN/C(COc1cccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1)=N\O
InChIInChI=1S/C22H17ClN4O5S/c23-17-8-7-16(33-17)20(28)25-15-6-2-5-14-19(15)22(30)27(21(14)29)10-12-3-1-4-13(9-12)32-11-18(24)26-31/h1-9,31H,10-11H2,(H2,24,26)(H,25,28)
InChIKeyWDWKZSDIOLWFKE-UHFFFAOYSA-N
XLogP3.58
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824129
5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824137
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824139
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159655244
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337106
5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337016
N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162088898
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
CID 68996149
5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 58137705

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide (CID 20824178) is N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide is N/C(COc1cccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1)=N\O.
What is the InChIKey of N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide?
The InChIKey is WDWKZSDIOLWFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c23-17-8-7-16(33-17)20(28)25-15-6-2-5-14-19(15)22(30)27(21(14)29)10-12-3-1-4-13(9-12)32-11-18(24)26-31/h1-9,31H,10-11H2,(H2,24,26)(H,25,28).
What are the key properties of N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide?
N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 20824178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).