5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide

C23H18ClN3O5S — CID 24811081

IUPAC5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(O)N(c1ccc(N3CCOCC3=O)cc1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C23H18ClN3O5S/c24-18-9-8-17(33-18)21(29)25-16-3-1-2-15-20(16)23(31)27(22(15)30)14-6-4-13(5-7-14)26-10-11-32-12-19(26)28/h1-9,23,31H,10-12H2,(H,25,29)
InChIKeyJJIXYJCTJLDKNH-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.67
Rot. Bonds4

About 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 24811081) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
PubChem CID24811081
Molecular FormulaC23H18ClN3O5S
Molecular Weight483.93 g/mol
Exact Mass483.07
IUPAC Name5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(O)N(c1ccc(N3CCOCC3=O)cc1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C23H18ClN3O5S/c24-18-9-8-17(33-18)21(29)25-16-3-1-2-15-20(16)23(31)27(22(15)30)14-6-4-13(5-7-14)26-10-11-32-12-19(26)28/h1-9,23,31H,10-12H2,(H,25,29)
InChIKeyJJIXYJCTJLDKNH-UHFFFAOYSA-N
XLogP3.67
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide (CID 24811081) is 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(O)N(c1ccc(N3CCOCC3=O)cc1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is JJIXYJCTJLDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c24-18-9-8-17(33-18)21(29)25-16-3-1-2-15-20(16)23(31)27(22(15)30)14-6-4-13(5-7-14)26-10-11-32-12-19(26)28/h1-9,23,31H,10-12H2,(H,25,29).
What are the key properties of 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 483.93 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-hydroxy-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-3H-isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).