6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

C25H18F2N2O3S2 — CID 148567871

IUPAC6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2C1=O
InChIInChI=1S/C25H18F2N2O3S2/c1-29-13-17-3-2-16(9-20(17)25(29)30)22-5-6-23(33-22)18-8-15(11-28-12-18)14-34(31,32)24-7-4-19(26)10-21(24)27/h2-12H,13-14H2,1H3
InChIKeyMWHGVFBUSFMQCG-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.31
Rot. Bonds5

About 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 148567871) has the molecular formula C25H18F2N2O3S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
PubChem CID148567871
Molecular FormulaC25H18F2N2O3S2
Molecular Weight496.56 g/mol
Exact Mass496.07
IUPAC Name6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2C1=O
InChIInChI=1S/C25H18F2N2O3S2/c1-29-13-17-3-2-16(9-20(17)25(29)30)22-5-6-23(33-22)18-8-15(11-28-12-18)14-34(31,32)24-7-4-19(26)10-21(24)27/h2-12H,13-14H2,1H3
InChIKeyMWHGVFBUSFMQCG-UHFFFAOYSA-N
XLogP5.31
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 148567871) is 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2C1=O.
What is the InChIKey of 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is MWHGVFBUSFMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3S2/c1-29-13-17-3-2-16(9-20(17)25(29)30)22-5-6-23(33-22)18-8-15(11-28-12-18)14-34(31,32)24-7-4-19(26)10-21(24)27/h2-12H,13-14H2,1H3.
What are the key properties of 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 496.56 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 148567871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).