6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

C34H36N4O3S — CID 59669852

About 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669852) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 59669852
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: CC1CCCN1C(=O)Cn1c(-c2ccc3nc(-c4cccn4C)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21
• InChI: InChI=1S/C34H36N4O3S/c1-21-8-6-17-37(21)30(39)20-38-28-19-29(34(40)41)42-33(28)31(22-9-4-3-5-10-22)32(38)24-13-14-25-23(18-24)12-15-26(35-25)27-11-7-16-36(27)2/h7,11-16,18-19,21-22H,3-6,8-10,17,20H2,1-2H3,(H,40,41)
• InChIKey: NCPTVZMCEYCZJJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 80.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669852) is 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is CC1CCCN1C(=O)Cn1c(-c2ccc3nc(-c4cccn4C)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21.

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

The InChIKey is NCPTVZMCEYCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-21-8-6-17-37(21)30(39)20-38-28-19-29(34(40)41)42-33(28)31(22-9-4-3-5-10-22)32(38)24-13-14-25-23(18-24)12-15-26(35-25)27-11-7-16-36(27)2/h7,11-16,18-19,21-22H,3-6,8-10,17,20H2,1-2H3,(H,40,41).

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

6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 580.75 g/mol, XLogP of 7.68, 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-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).