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

C25H19F2N3OS2 — CID 138566375

IUPAC5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one
SMILESCC1c2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2C(=O)N1C
InChIInChI=1S/C25H19F2N3OS2/c1-14-20-10-15(3-5-19(20)25(31)30(14)2)22-7-8-23(32-22)16-9-18(13-28-12-16)29-33-24-6-4-17(26)11-21(24)27/h3-14,29H,1-2H3
InChIKeyIUAQHXDVUKDHPR-UHFFFAOYSA-N
MW479.58 g/mol
LogP7.02
Rot. Bonds5

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

5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one (PubChem CID 138566375) has the molecular formula C25H19F2N3OS2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one
PubChem CID138566375
Molecular FormulaC25H19F2N3OS2
Molecular Weight479.58 g/mol
Exact Mass479.09
IUPAC Name5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one
SMILESCC1c2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2C(=O)N1C
InChIInChI=1S/C25H19F2N3OS2/c1-14-20-10-15(3-5-19(20)25(31)30(14)2)22-7-8-23(32-22)16-9-18(13-28-12-16)29-33-24-6-4-17(26)11-21(24)27/h3-14,29H,1-2H3
InChIKeyIUAQHXDVUKDHPR-UHFFFAOYSA-N
XLogP7.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)sulfanyl-5-[5-(1H-indol-5-yl)thiophen-2-yl]pyridin-3-amine
CID 138566321
1-[1-butyl-5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]indol-3-yl]ethanone
CID 138566540
4-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-[[2-hydroxyethyl(methyl)amino]methyl]benzaldehyde
CID 138566474
5-[5-[5-[(3,4-dimethoxyphenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
CID 144576220
4-fluoro-N-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]carbamothioyl]benzamide
CID 73296562
sodium (2,4-difluorophenyl)sulfonyl-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]azanide
CID 73211786
2-methyl-3-oxo-6-[5-[5-(sulfinatoamino)-3-pyridinyl]thiophen-2-yl]-1H-isoindole
CID 123402587
2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 155537092
3-chloro-2-fluoro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 73294931
2,3-dimethyl-5-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 75995723
3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine
CID 144576302
2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
CID 73296115

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one (CID 138566375) is 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one is CC1c2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2C(=O)N1C.
What is the InChIKey of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one?
The InChIKey is IUAQHXDVUKDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3OS2/c1-14-20-10-15(3-5-19(20)25(31)30(14)2)22-7-8-23(32-22)16-9-18(13-28-12-16)29-33-24-6-4-17(26)11-21(24)27/h3-14,29H,1-2H3.
What are the key properties of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one?
5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one has a molecular weight of 479.58 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-2,3-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 138566375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).