1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one

C29H30FN3O4S — CID 58207782

About 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one (PubChem CID 58207782) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
• PubChem CID: 58207782
• Molecular Formula: C29H30FN3O4S
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C[C@@H]5CCOC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C29H30FN3O4S/c1-35-11-9-31-16-21-2-4-24(33-17-21)28-15-25-29(38-28)27(6-8-32-25)37-26-5-3-19(14-23(26)30)12-22(34)13-20-7-10-36-18-20/h2-6,8,14-15,17,20,31H,7,9-13,16,18H2,1H3/t20-/m0/s1
• InChIKey: USJUDSGGPQZQPR-FQEVSTJZSA-N
• XLogP: 5.56
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one (CID 58207782) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C[C@@H]5CCOC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one?

The InChIKey is USJUDSGGPQZQPR-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c1-35-11-9-31-16-21-2-4-24(33-17-21)28-15-25-29(38-28)27(6-8-32-25)37-26-5-3-19(14-23(26)30)12-22(34)13-20-7-10-36-18-20/h2-6,8,14-15,17,20,31H,7,9-13,16,18H2,1H3/t20-/m0/s1.

What are the key properties of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one?

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one has a molecular weight of 535.64 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one is sourced from PubChem (CID 58207782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).