3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide

C26H21N3O5S2 — CID 90041998

IUPAC3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1S(=O)(=O)c1cccnc1C(N)=O
InChIInChI=1S/C26H21N3O5S2/c1-29-14-17-12-15(5-7-18(17)26(29)31)20-9-10-21(35-20)16-6-8-19(34-2)23(13-16)36(32,33)22-4-3-11-28-24(22)25(27)30/h3-13H,14H2,1-2H3,(H2,27,30)
InChIKeyQBRYEAWIRLBARF-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.00
Rot. Bonds6

About 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide

3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide (PubChem CID 90041998) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide
PubChem CID90041998
Molecular FormulaC26H21N3O5S2
Molecular Weight519.60 g/mol
Exact Mass519.09
IUPAC Name3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1S(=O)(=O)c1cccnc1C(N)=O
InChIInChI=1S/C26H21N3O5S2/c1-29-14-17-12-15(5-7-18(17)26(29)31)20-9-10-21(35-20)16-6-8-19(34-2)23(13-16)36(32,33)22-4-3-11-28-24(22)25(27)30/h3-13H,14H2,1-2H3,(H2,27,30)
InChIKeyQBRYEAWIRLBARF-UHFFFAOYSA-N
XLogP4.00
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide?
The IUPAC name of 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide (CID 90041998) is 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide.
What is the SMILES notation for 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide?
The canonical SMILES for 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide is COc1ccc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1S(=O)(=O)c1cccnc1C(N)=O.
What is the InChIKey of 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide?
The InChIKey is QBRYEAWIRLBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-29-14-17-12-15(5-7-18(17)26(29)31)20-9-10-21(35-20)16-6-8-19(34-2)23(13-16)36(32,33)22-4-3-11-28-24(22)25(27)30/h3-13H,14H2,1-2H3,(H2,27,30).
What are the key properties of 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide?
3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]phenyl]sulfonylpyridine-2-carboxamide is sourced from PubChem (CID 90041998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).