N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide

C26H29FN4O3S2 — CID 146613176

About N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide

N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide (PubChem CID 146613176) has the molecular formula C26H29FN4O3S2 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide
• PubChem CID: 146613176
• Molecular Formula: C26H29FN4O3S2
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide
• SMILES: CC(C)(O)c1sc(S(N)(=O)=NC(=O)Cc2c(-c3ccnc(F)c3)cnc3c2CCC3)c2c1CCCC2
• InChI: InChI=1S/C26H29FN4O3S2/c1-26(2,33)24-17-6-3-4-7-18(17)25(35-24)36(28,34)31-23(32)13-19-16-8-5-9-21(16)30-14-20(19)15-10-11-29-22(27)12-15/h10-12,14,33H,3-9,13H2,1-2H3,(H2,28,31,32,34)
• InChIKey: NCUCFIKZVINMKK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.41
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-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?

The IUPAC name of N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide (CID 146613176) is N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?

The canonical SMILES for N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide is CC(C)(O)c1sc(S(N)(=O)=NC(=O)Cc2c(-c3ccnc(F)c3)cnc3c2CCC3)c2c1CCCC2.

What is the InChIKey of N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?

The InChIKey is NCUCFIKZVINMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S2/c1-26(2,33)24-17-6-3-4-7-18(17)25(35-24)36(28,34)31-23(32)13-19-16-8-5-9-21(16)30-14-20(19)15-10-11-29-22(27)12-15/h10-12,14,33H,3-9,13H2,1-2H3,(H2,28,31,32,34).

What are the key properties of N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide?

N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide has a molecular weight of 528.68 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-2-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]acetamide is sourced from PubChem (CID 146613176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).