6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride

C36H43ClN4O6S2 — CID 11297120

About 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride

6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride (PubChem CID 11297120) has the molecular formula C36H43ClN4O6S2 and a molecular weight of 727.35 g/mol. Its IUPAC name is 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride
• PubChem CID: 11297120
• Molecular Formula: C36H43ClN4O6S2
• Molecular Weight: 727.35 g/mol
• Exact Mass: 726.23
• IUPAC Name: 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride
• SMILES: Cl.Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
• InChI: InChI=1S/C36H42N4O6S2.ClH/c1-37-30-22-31(36(42)43)47-35(30)33(24-7-4-3-5-8-24)34(37)25-10-13-28(14-11-25)46-23-26-21-27(40-16-6-9-32(40)41)12-15-29(26)38-17-19-39(20-18-38)48(2,44)45;/h10-15,21-22,24H,3-9,16-20,23H2,1-2H3,(H,42,43);1H
• InChIKey: JXCMTYJPWSGAHD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.35
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride?

The IUPAC name of 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride (CID 11297120) is 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride?

The canonical SMILES for 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride is Cl.Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.

What is the InChIKey of 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride?

The InChIKey is JXCMTYJPWSGAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O6S2.ClH/c1-37-30-22-31(36(42)43)47-35(30)33(24-7-4-3-5-8-24)34(37)25-10-13-28(14-11-25)46-23-26-21-27(40-16-6-9-32(40)41)12-15-29(26)38-17-19-39(20-18-38)48(2,44)45;/h10-15,21-22,24H,3-9,16-20,23H2,1-2H3,(H,42,43);1H.

What are the key properties of 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride?

6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride has a molecular weight of 727.35 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 11297120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).