[2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid

C26H29FN6O5S — CID 67117545

About [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid

[2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid (PubChem CID 67117545) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid
• PubChem CID: 67117545
• Molecular Formula: C26H29FN6O5S
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.19
• IUPAC Name: [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid
• SMILES: COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(C)C)cc4F)c3s2)n1C)C(=O)O
• InChI: InChI=1S/C26H29FN6O5S/c1-15(2)30-25(34)31-16-5-6-20(18(27)11-16)38-21-7-8-28-19-12-22(39-23(19)21)24-29-13-17(32(24)3)14-33(26(35)36)9-10-37-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,35,36)(H2,30,31,34)
• InChIKey: ZCSVVEQUKVCWRK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid?

The IUPAC name of [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid (CID 67117545) is [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid.

What is the SMILES notation for [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid?

The canonical SMILES for [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid is COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(C)C)cc4F)c3s2)n1C)C(=O)O.

What is the InChIKey of [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid?

The InChIKey is ZCSVVEQUKVCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-15(2)30-25(34)31-16-5-6-20(18(27)11-16)38-21-7-8-28-19-12-22(39-23(19)21)24-29-13-17(32(24)3)14-33(26(35)36)9-10-37-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,35,36)(H2,30,31,34).

What are the key properties of [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid?

[2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid has a molecular weight of 556.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 67117545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).