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

C25H28FN5O3S2 — CID 146617869

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

1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617869) has the molecular formula C25H28FN5O3S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• PubChem CID: 146617869
• Molecular Formula: C25H28FN5O3S2
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• SMILES: CC(C)(O)c1sc(S(N)(=O)=NC(=O)Nc2c(-c3ccnc(F)c3)cnc3c2CCC3)c2c1CCCC2
• InChI: InChI=1S/C25H28FN5O3S2/c1-25(2,33)22-15-6-3-4-7-16(15)23(35-22)36(27,34)31-24(32)30-21-17-8-5-9-19(17)29-13-18(21)14-10-11-28-20(26)12-14/h10-13,33H,3-9H2,1-2H3,(H3,27,29,30,31,32,34)
• InChIKey: BTUDLZHQJZIQDG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
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 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?

The IUPAC name of 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617869) is 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

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

The canonical SMILES for 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CC(C)(O)c1sc(S(N)(=O)=NC(=O)Nc2c(-c3ccnc(F)c3)cnc3c2CCC3)c2c1CCCC2.

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

The InChIKey is BTUDLZHQJZIQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S2/c1-25(2,33)22-15-6-3-4-7-16(15)23(35-22)36(27,34)31-24(32)30-21-17-8-5-9-19(17)29-13-18(21)14-10-11-28-20(26)12-14/h10-13,33H,3-9H2,1-2H3,(H3,27,29,30,31,32,34).

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

1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 529.66 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[3-(2-hydroxypropan-2-yl)-4,5,6,7-tetrahydro-2-benzothiophen-1-yl]-oxo-λ6-sulfanylidene]-3-[3-(2-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).