6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C36H39N3O4S — CID 143611963

About 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 143611963) has the molecular formula C36H39N3O4S and a molecular weight of 609.79 g/mol. Its IUPAC name is 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 143611963
• Molecular Formula: C36H39N3O4S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.27
• IUPAC Name: 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)CC4CCCCC4)ccc3n2)o1
• InChI: InChI=1S/C36H39N3O4S/c1-21-34(43-22(2)37-21)29-16-13-25-18-26(14-15-28(25)38-29)33-32(24-11-7-4-8-12-24)35-30(19-31(44-35)36(41)42)39(33)20-27(40)17-23-9-5-3-6-10-23/h13-16,18-19,23-24H,3-12,17,20H2,1-2H3,(H,41,42)
• InChIKey: RNKYZYOGPPLVMB-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 143611963) is 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)CC4CCCCC4)ccc3n2)o1.

What is the InChIKey of 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is RNKYZYOGPPLVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4S/c1-21-34(43-22(2)37-21)29-16-13-25-18-26(14-15-28(25)38-29)33-32(24-11-7-4-8-12-24)35-30(19-31(44-35)36(41)42)39(33)20-27(40)17-23-9-5-3-6-10-23/h13-16,18-19,23-24H,3-12,17,20H2,1-2H3,(H,41,42).

What are the key properties of 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 609.79 g/mol, XLogP of 9.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143611963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).