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

C27H22F2N2O4S2 — CID 157229375

IUPAC5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCCO
InChIInChI=1S/C27H22F2N2O4S2/c28-21-3-7-26(23(29)12-21)37(34,35)16-17-10-19(14-30-13-17)25-6-5-24(36-25)18-2-4-22-20(11-18)15-31(27(22)33)8-1-9-32/h2-7,10-14,32H,1,8-9,15-16H2
InChIKeyATXSBKQWHAENHG-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.07
Rot. Bonds8

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

5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one (PubChem CID 157229375) has the molecular formula C27H22F2N2O4S2 and a molecular weight of 540.61 g/mol. Its IUPAC name is 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
PubChem CID157229375
Molecular FormulaC27H22F2N2O4S2
Molecular Weight540.61 g/mol
Exact Mass540.10
IUPAC Name5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCCO
InChIInChI=1S/C27H22F2N2O4S2/c28-21-3-7-26(23(29)12-21)37(34,35)16-17-10-19(14-30-13-17)25-6-5-24(36-25)18-2-4-22-20(11-18)15-31(27(22)33)8-1-9-32/h2-7,10-14,32H,1,8-9,15-16H2
InChIKeyATXSBKQWHAENHG-UHFFFAOYSA-N
XLogP5.07
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one (CID 157229375) is 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one is O=C1c2ccc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCCO.
What is the InChIKey of 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
The InChIKey is ATXSBKQWHAENHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4S2/c28-21-3-7-26(23(29)12-21)37(34,35)16-17-10-19(14-30-13-17)25-6-5-24(36-25)18-2-4-22-20(11-18)15-31(27(22)33)8-1-9-32/h2-7,10-14,32H,1,8-9,15-16H2.
What are the key properties of 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one?
5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one has a molecular weight of 540.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one is sourced from PubChem (CID 157229375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).