5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H26F2N4O4S2 — CID 68738621

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68738621) has the molecular formula C24H26F2N4O4S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 68738621
• Molecular Formula: C24H26F2N4O4S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.14
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCSCC4(O)O)cn3)s2)c(F)c1
• InChI: InChI=1S/C24H26F2N4O4S2/c1-23(2,32)14-7-16(25)20(17(26)8-14)18-9-15(21(27)31)22(36-18)29-19-4-3-13(10-28-19)11-30-5-6-35-12-24(30,33)34/h3-4,7-10,32-34H,5-6,11-12H2,1-2H3,(H2,27,31)(H,28,29)
• InChIKey: LLFIYUAAAVDDES-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 131.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68738621) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCSCC4(O)O)cn3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is LLFIYUAAAVDDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S2/c1-23(2,32)14-7-16(25)20(17(26)8-14)18-9-15(21(27)31)22(36-18)29-19-4-3-13(10-28-19)11-30-5-6-35-12-24(30,33)34/h3-4,7-10,32-34H,5-6,11-12H2,1-2H3,(H2,27,31)(H,28,29).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(3,3-dihydroxythiomorpholin-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68738621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).