9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one

C25H27FN2O2S — CID 134821510

About 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one

9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 134821510) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 134821510
• Molecular Formula: C25H27FN2O2S
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.18
• IUPAC Name: 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• SMILES: Cc1cc(OCCF)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12
• InChI: InChI=1S/C25H27FN2O2S/c1-15-13-20(30-11-10-26)21(18-7-5-17(6-8-18)16(2)14-28(3)4)22-19-9-12-31-24(19)25(29)27-23(15)22/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,27,29)/t16-/m0/s1
• InChIKey: UZHAFYRWUNFBIS-INIZCTEOSA-N
• XLogP: 5.73
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 134821510) is 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one is Cc1cc(OCCF)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12.

What is the InChIKey of 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is UZHAFYRWUNFBIS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-15-13-20(30-11-10-26)21(18-7-5-17(6-8-18)16(2)14-28(3)4)22-19-9-12-31-24(19)25(29)27-23(15)22/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,27,29)/t16-/m0/s1.

What are the key properties of 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 438.57 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-8-(2-fluoroethoxy)-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 134821510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).