6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C37H36F3N3O4S — CID 59669934

About 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669934) has the molecular formula C37H36F3N3O4S and a molecular weight of 675.77 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 59669934
• Molecular Formula: C37H36F3N3O4S
• Molecular Weight: 675.77 g/mol
• Exact Mass: 675.24
• IUPAC Name: 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: CC1COCC(C)N1C(=O)Cn1c(-c2ccc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
• InChI: InChI=1S/C37H36F3N3O4S/c1-21-19-47-20-22(2)43(21)32(44)18-42-30-17-31(36(45)46)48-35(30)33(24-6-4-3-5-7-24)34(42)26-11-15-29-25(16-26)10-14-28(41-29)23-8-12-27(13-9-23)37(38,39)40/h8-17,21-22,24H,3-7,18-20H2,1-2H3,(H,45,46)
• InChIKey: PGLGGOKCDBMATP-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.77
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669934) is 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is CC1COCC(C)N1C(=O)Cn1c(-c2ccc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.

What is the InChIKey of 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is PGLGGOKCDBMATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O4S/c1-21-19-47-20-22(2)43(21)32(44)18-42-30-17-31(36(45)46)48-35(30)33(24-6-4-3-5-7-24)34(42)26-11-15-29-25(16-26)10-14-28(41-29)23-8-12-27(13-9-23)37(38,39)40/h8-17,21-22,24H,3-7,18-20H2,1-2H3,(H,45,46).

What are the key properties of 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 675.77 g/mol, XLogP of 8.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).