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

C35H39N3O5S — CID 11239190

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

6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11239190) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 11239190
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
• InChI: InChI=1S/C35H39N3O5S/c1-36-29-21-30(35(40)41)44-34(29)32(23-6-3-2-4-7-23)33(36)24-9-12-27(13-10-24)43-22-25-20-26(38-15-5-8-31(38)39)11-14-28(25)37-16-18-42-19-17-37/h9-14,20-21,23H,2-8,15-19,22H2,1H3,(H,40,41)
• InChIKey: QILZXINUWHTFRW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 84.24 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	613.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11239190) is 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.

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

The InChIKey is QILZXINUWHTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-36-29-21-30(35(40)41)44-34(29)32(23-6-3-2-4-7-23)33(36)24-9-12-27(13-10-24)43-22-25-20-26(38-15-5-8-31(38)39)11-14-28(25)37-16-18-42-19-17-37/h9-14,20-21,23H,2-8,15-19,22H2,1H3,(H,40,41).

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

6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 613.78 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-4-methyl-5-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).