3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine

C25H20F2N4S2 — CID 144576302

About 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine

3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine (PubChem CID 144576302) has the molecular formula C25H20F2N4S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine
• PubChem CID: 144576302
• Molecular Formula: C25H20F2N4S2
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.11
• IUPAC Name: 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine
• SMILES: C=C1c2ccc(-c3ccc(-c4cnc(N)c(SNc5ccc(F)cc5F)c4)s3)cc2CN1C
• InChI: InChI=1S/C25H20F2N4S2/c1-14-19-5-3-15(9-17(19)13-31(14)2)22-7-8-23(32-22)16-10-24(25(28)29-12-16)33-30-21-6-4-18(26)11-20(21)27/h3-12,30H,1,13H2,2H3,(H2,28,29)
• InChIKey: SZRQMQGFIBKYMH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 54.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine?

The IUPAC name of 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine (CID 144576302) is 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine?

The canonical SMILES for 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine is C=C1c2ccc(-c3ccc(-c4cnc(N)c(SNc5ccc(F)cc5F)c4)s3)cc2CN1C.

What is the InChIKey of 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine?

The InChIKey is SZRQMQGFIBKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4S2/c1-14-19-5-3-15(9-17(19)13-31(14)2)22-7-8-23(32-22)16-10-24(25(28)29-12-16)33-30-21-6-4-18(26)11-20(21)27/h3-12,30H,1,13H2,2H3,(H2,28,29).

What are the key properties of 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine?

3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine has a molecular weight of 478.59 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluoroanilino)sulfanyl-5-[5-(2-methyl-1-methylidene-3H-isoindol-5-yl)thiophen-2-yl]pyridin-2-amine is sourced from PubChem (CID 144576302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).