4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide

C27H27FN2O4S — CID 155457415

About 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide (PubChem CID 155457415) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155457415
• Molecular Formula: C27H27FN2O4S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2s1
• InChI: InChI=1S/C27H27FN2O4S/c1-14-9-17(28)10-15(2)23(14)34-21-8-7-16(27(3,4)33)11-18(21)20-13-30(6)26(32)24-19(20)12-22(35-24)25(31)29-5/h7-13,33H,1-6H3,(H,29,31)
• InChIKey: PKJWHICQQMEFNO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide (CID 155457415) is 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide is CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2s1.

What is the InChIKey of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is PKJWHICQQMEFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-14-9-17(28)10-15(2)23(14)34-21-8-7-16(27(3,4)33)11-18(21)20-13-30(6)26(32)24-19(20)12-22(35-24)25(31)29-5/h7-13,33H,1-6H3,(H,29,31).

What are the key properties of 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide?

4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N,6-dimethyl-7-oxothieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155457415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).