6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C42H48N2O4S — CID 143611936

About 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 143611936) has the molecular formula C42H48N2O4S and a molecular weight of 676.92 g/mol. Its IUPAC name is 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 143611936
• Molecular Formula: C42H48N2O4S
• Molecular Weight: 676.92 g/mol
• Exact Mass: 676.33
• IUPAC Name: 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cc1ccc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)CC4CCC(C)COCC4C)ccc3n2)cc1C
• InChI: InChI=1S/C42H48N2O4S/c1-25-10-12-30(28(4)24-48-23-25)20-34(45)22-44-37-21-38(42(46)47)49-41(37)39(29-8-6-5-7-9-29)40(44)33-15-17-36-32(19-33)14-16-35(43-36)31-13-11-26(2)27(3)18-31/h11,13-19,21,25,28-30H,5-10,12,20,22-24H2,1-4H3,(H,46,47)
• InChIKey: JNUUFTXLHWTDEM-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 143611936) is 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1ccc(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)CC4CCC(C)COCC4C)ccc3n2)cc1C.

What is the InChIKey of 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is JNUUFTXLHWTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4S/c1-25-10-12-30(28(4)24-48-23-25)20-34(45)22-44-37-21-38(42(46)47)49-41(37)39(29-8-6-5-7-9-29)40(44)33-15-17-36-32(19-33)14-16-35(43-36)31-13-11-26(2)27(3)18-31/h11,13-19,21,25,28-30H,5-10,12,20,22-24H2,1-4H3,(H,46,47).

What are the key properties of 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?

6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 676.92 g/mol, XLogP of 10.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 143611936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).