N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide

C21H22F2N4O3S2 — CID 146613822

About N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide (PubChem CID 146613822) has the molecular formula C21H22F2N4O3S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide
• PubChem CID: 146613822
• Molecular Formula: C21H22F2N4O3S2
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.11
• IUPAC Name: N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide
• SMILES: CCc1c(F)c(F)nc(-c2ccncc2)c1CC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1
• InChI: InChI=1S/C21H22F2N4O3S2/c1-4-14-15(19(26-20(23)18(14)22)12-5-7-25-8-6-12)10-16(28)27-32(24,30)17-9-13(11-31-17)21(2,3)29/h5-9,11,29H,4,10H2,1-3H3,(H2,24,27,28,30)
• InChIKey: WOYVFDRFDVVLHS-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide?

The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide (CID 146613822) is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide.

What is the SMILES notation for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide?

The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide is CCc1c(F)c(F)nc(-c2ccncc2)c1CC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1.

What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide?

The InChIKey is WOYVFDRFDVVLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S2/c1-4-14-15(19(26-20(23)18(14)22)12-5-7-25-8-6-12)10-16(28)27-32(24,30)17-9-13(11-31-17)21(2,3)29/h5-9,11,29H,4,10H2,1-3H3,(H2,24,27,28,30).

What are the key properties of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide?

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide has a molecular weight of 480.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(4-ethyl-5,6-difluoro-2-pyridin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 146613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).