6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C36H37FN4O4S — CID 59669928

About 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669928) has the molecular formula C36H37FN4O4S and a molecular weight of 640.78 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 59669928
• Molecular Formula: C36H37FN4O4S
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.25
• IUPAC Name: 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: O=C(Cn1c(-c2ccc3nc(-c4ccccc4F)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21)NCCN1CCOCC1
• InChI: InChI=1S/C36H37FN4O4S/c37-27-9-5-4-8-26(27)29-13-10-24-20-25(11-12-28(24)39-29)34-33(23-6-2-1-3-7-23)35-30(21-31(46-35)36(43)44)41(34)22-32(42)38-14-15-40-16-18-45-19-17-40/h4-5,8-13,20-21,23H,1-3,6-7,14-19,22H2,(H,38,42)(H,43,44)
• InChIKey: XDKOSBLVYZIJJS-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669928) is 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(Cn1c(-c2ccc3nc(-c4ccccc4F)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21)NCCN1CCOCC1.

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

The InChIKey is XDKOSBLVYZIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O4S/c37-27-9-5-4-8-26(27)29-13-10-24-20-25(11-12-28(24)39-29)34-33(23-6-2-1-3-7-23)35-30(21-31(46-35)36(43)44)41(34)22-32(42)38-14-15-40-16-18-45-19-17-40/h4-5,8-13,20-21,23H,1-3,6-7,14-19,22H2,(H,38,42)(H,43,44).

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

6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 640.78 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-[2-(2-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).