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

C25H18Br2N2O3S2 — CID 146687809

IUPAC5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(Br)cc5Br)c4)s3)ccc2C1=O
InChIInChI=1S/C25H18Br2N2O3S2/c1-29-13-18-9-16(2-4-20(18)25(29)30)22-5-6-23(33-22)17-8-15(11-28-12-17)14-34(31,32)24-7-3-19(26)10-21(24)27/h2-12H,13-14H2,1H3
InChIKeyPWWQRVQJQJBWJC-UHFFFAOYSA-N
MW618.37 g/mol
LogP6.56
Rot. Bonds5

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

5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 146687809) has the molecular formula C25H18Br2N2O3S2 and a molecular weight of 618.37 g/mol. Its IUPAC name is 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
PubChem CID146687809
Molecular FormulaC25H18Br2N2O3S2
Molecular Weight618.37 g/mol
Exact Mass615.91
IUPAC Name5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(Br)cc5Br)c4)s3)ccc2C1=O
InChIInChI=1S/C25H18Br2N2O3S2/c1-29-13-18-9-16(2-4-20(18)25(29)30)22-5-6-23(33-22)17-8-15(11-28-12-17)14-34(31,32)24-7-3-19(26)10-21(24)27/h2-12H,13-14H2,1H3
InChIKeyPWWQRVQJQJBWJC-UHFFFAOYSA-N
XLogP6.56
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.37
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Bromo-N-(5-(5-(2-methyl-1-oxoisoindolin-5-yl)thiophen-2-yl)pyridin-3-yl)benzenesulfonamide
CID 73294773
3-Bromo-N-(5-(5-(2-methyl-1-oxoisoindolin-5-yl)thiophen-2-yl)pyridin-3-yl)benzenesulfonamide
CID 73294774
4-Bromo-N-(5-(5-(2-methyl-1-oxoisoindolin-5-yl)thiophen-2-yl)pyridin-3-yl)benzenesulfonamide
CID 73294930
2,4-dibromo-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 90042105
6-[5-[5-[(2,4-Difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 148202694
6-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 148567871
5-[5-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 148774360
5-[5-[2-[(2,4-difluorophenyl)sulfonylmethyl]-4-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 149478782
5-[5-[5-[(4-fluoro-2-methylphenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 157102681
5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 157102683
5-[5-[5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
CID 157229375
5-[5-[5-[(2,4-Difluorophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 157566765

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 146687809) is 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3ccc(-c4cncc(CS(=O)(=O)c5ccc(Br)cc5Br)c4)s3)ccc2C1=O.
What is the InChIKey of 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is PWWQRVQJQJBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br2N2O3S2/c1-29-13-18-9-16(2-4-20(18)25(29)30)22-5-6-23(33-22)17-8-15(11-28-12-17)14-34(31,32)24-7-3-19(26)10-21(24)27/h2-12H,13-14H2,1H3.
What are the key properties of 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 618.37 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(2,4-dibromophenyl)sulfonylmethyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 146687809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).