5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

C26H17ClN6O4S — CID 20824137

IUPAC5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(OCc3nc4ncncc4[nH]3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H17ClN6O4S/c27-20-8-7-19(38-20)24(34)31-17-6-2-5-16-22(17)26(36)33(25(16)35)11-14-3-1-4-15(9-14)37-12-21-30-18-10-28-13-29-23(18)32-21/h1-10,13H,11-12H2,(H,31,34)(H,28,29,30,32)
InChIKeyQQDIXSWHWRJVAB-UHFFFAOYSA-N
MW544.98 g/mol
LogP4.70
Rot. Bonds7

About 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824137) has the molecular formula C26H17ClN6O4S and a molecular weight of 544.98 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824137
Molecular FormulaC26H17ClN6O4S
Molecular Weight544.98 g/mol
Exact Mass544.07
IUPAC Name5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(OCc3nc4ncncc4[nH]3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C26H17ClN6O4S/c27-20-8-7-19(38-20)24(34)31-17-6-2-5-16-22(17)26(36)33(25(16)35)11-14-3-1-4-15(9-14)37-12-21-30-18-10-28-13-29-23(18)32-21/h1-10,13H,11-12H2,(H,31,34)(H,28,29,30,32)
InChIKeyQQDIXSWHWRJVAB-UHFFFAOYSA-N
XLogP4.70
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
CID 20824178
5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824129
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-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
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-[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
tert-butyl-[6-[4-[(5-chlorothiophene-2-carbonyl)amino]-1,3-dioxoisoindol-2-yl]hexyl]carbamic acid
CID 68996149
5-chloro-N-[1,3-dioxo-2-[2-oxo-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]isoindol-4-yl]thiophene-2-carboxamide
CID 58820230
5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 58137705
N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162088898

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 20824137) is 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(OCc3nc4ncncc4[nH]3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is QQDIXSWHWRJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN6O4S/c27-20-8-7-19(38-20)24(34)31-17-6-2-5-16-22(17)26(36)33(25(16)35)11-14-3-1-4-15(9-14)37-12-21-30-18-10-28-13-29-23(18)32-21/h1-10,13H,11-12H2,(H,31,34)(H,28,29,30,32).
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).