6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C35H36F3N5O4S2 — CID 24824387

About 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 24824387) has the molecular formula C35H36F3N5O4S2 and a molecular weight of 711.83 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 24824387
• Molecular Formula: C35H36F3N5O4S2
• Molecular Weight: 711.83 g/mol
• Exact Mass: 711.22
• IUPAC Name: 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CC(=O)NCCN3CCOCC3)ccc2n1
• InChI: InChI=1S/C35H36F3N5O4S2/c1-20-31(49-34(40-20)35(36,37)38)25-10-7-22-17-23(8-9-24(22)41-25)30-29(21-5-3-2-4-6-21)32-26(18-27(48-32)33(45)46)43(30)19-28(44)39-11-12-42-13-15-47-16-14-42/h7-10,17-18,21H,2-6,11-16,19H2,1H3,(H,39,44)(H,45,46)
• InChIKey: QRRIVPLYARVGST-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.83
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 24824387) is 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C(F)(F)F)sc1-c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CC(=O)NCCN3CCOCC3)ccc2n1.

What is the InChIKey of 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is QRRIVPLYARVGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O4S2/c1-20-31(49-34(40-20)35(36,37)38)25-10-7-22-17-23(8-9-24(22)41-25)30-29(21-5-3-2-4-6-21)32-26(18-27(48-32)33(45)46)43(30)19-28(44)39-11-12-42-13-15-47-16-14-42/h7-10,17-18,21H,2-6,11-16,19H2,1H3,(H,39,44)(H,45,46).

What are the key properties of 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 711.83 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 24824387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).