5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide

C20H14ClIN2O3S — CID 91427146

IUPAC5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c(O)n(Cc3cccc(I)c3)c(O)c12)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClIN2O3S/c21-16-8-7-15(28-16)18(25)23-14-6-2-5-13-17(14)20(27)24(19(13)26)10-11-3-1-4-12(22)9-11/h1-9,26-27H,10H2,(H,23,25)
InChIKeyUUTVSZZQQMPGED-UHFFFAOYSA-N
MW524.77 g/mol
LogP5.67
Rot. Bonds4

About 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 91427146) has the molecular formula C20H14ClIN2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID91427146
Molecular FormulaC20H14ClIN2O3S
Molecular Weight524.77 g/mol
Exact Mass523.95
IUPAC Name5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c(O)n(Cc3cccc(I)c3)c(O)c12)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClIN2O3S/c21-16-8-7-15(28-16)18(25)23-14-6-2-5-13-17(14)20(27)24(19(13)26)10-11-3-1-4-12(22)9-11/h1-9,26-27H,10H2,(H,23,25)
InChIKeyUUTVSZZQQMPGED-UHFFFAOYSA-N
XLogP5.67
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 58137705
5-chloro-N-[6-[(3-iodophenyl)methyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]thiophene-2-carboxamide
CID 58137716
5-chloro-N-[3-hydroxy-2-[[3-(2-imino-1,3-oxazolidin-3-yl)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91472970
5-chloro-N-[1-hydroxy-2-[[3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 91036068
5-chloro-N-[2-[(3-formylphenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337089
5-chloro-N-[3-hydroxy-2-[(4-iodophenyl)methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 24810977
5-chloro-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 7750910
5-chloro-N-[1-hydroxy-2-(3-oxo-3-piperazin-1-ylpropyl)isoindol-4-yl]thiophene-2-carboxamide
CID 91425912
5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
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-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
5-chloro-N-[1-hydroxy-2-[4-(2-imino-1,3-oxazolidin-3-yl)phenyl]isoindol-4-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 91427146) is 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c(O)n(Cc3cccc(I)c3)c(O)c12)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is UUTVSZZQQMPGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClIN2O3S/c21-16-8-7-15(28-16)18(25)23-14-6-2-5-13-17(14)20(27)24(19(13)26)10-11-3-1-4-12(22)9-11/h1-9,26-27H,10H2,(H,23,25).
What are the key properties of 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 524.77 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dihydroxy-2-[(3-iodophenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91427146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).