5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

C26H21FN2O3S2 — CID 157102681

IUPAC5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCc1cc(F)ccc1S(=O)(=O)Cc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIInChI=1S/C26H21FN2O3S2/c1-16-9-21(27)4-8-25(16)34(31,32)15-17-10-19(13-28-12-17)24-7-6-23(33-24)18-3-5-22-20(11-18)14-29(2)26(22)30/h3-13H,14-15H2,1-2H3
InChIKeyQZIRCGPGGCBXMH-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.48
Rot. Bonds5

About 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 157102681) has the molecular formula C26H21FN2O3S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
PubChem CID157102681
Molecular FormulaC26H21FN2O3S2
Molecular Weight492.60 g/mol
Exact Mass492.10
IUPAC Name5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCc1cc(F)ccc1S(=O)(=O)Cc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1
InChIInChI=1S/C26H21FN2O3S2/c1-16-9-21(27)4-8-25(16)34(31,32)15-17-10-19(13-28-12-17)24-7-6-23(33-24)18-3-5-22-20(11-18)14-29(2)26(22)30/h3-13H,14-15H2,1-2H3
InChIKeyQZIRCGPGGCBXMH-UHFFFAOYSA-N
XLogP5.48
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 157102681) is 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is Cc1cc(F)ccc1S(=O)(=O)Cc1cncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)c1.
What is the InChIKey of 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is QZIRCGPGGCBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3S2/c1-16-9-21(27)4-8-25(16)34(31,32)15-17-10-19(13-28-12-17)24-7-6-23(33-24)18-3-5-22-20(11-18)14-29(2)26(22)30/h3-13H,14-15H2,1-2H3.
What are the key properties of 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 492.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 157102681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).