methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate

C31H39N3O5S — CID 157362536

About methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate

methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate (PubChem CID 157362536) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
• PubChem CID: 157362536
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
• SMILES: CCN(C(=O)Cn1c(C(=O)CC2CCN(C(=O)CCCCC(=O)OC)CC2)cc2sccc21)c1cccc(C)c1
• InChI: InChI=1S/C31H39N3O5S/c1-4-33(24-9-7-8-22(2)18-24)30(37)21-34-25-14-17-40-28(25)20-26(34)27(35)19-23-12-15-32(16-13-23)29(36)10-5-6-11-31(38)39-3/h7-9,14,17-18,20,23H,4-6,10-13,15-16,19,21H2,1-3H3
• InChIKey: BIUNDKPIYFDQEO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 88.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

The IUPAC name of methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate (CID 157362536) is methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

The canonical SMILES for methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate is CCN(C(=O)Cn1c(C(=O)CC2CCN(C(=O)CCCCC(=O)OC)CC2)cc2sccc21)c1cccc(C)c1.

What is the InChIKey of methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

The InChIKey is BIUNDKPIYFDQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-33(24-9-7-8-22(2)18-24)30(37)21-34-25-14-17-40-28(25)20-26(34)27(35)19-23-12-15-32(16-13-23)29(36)10-5-6-11-31(38)39-3/h7-9,14,17-18,20,23H,4-6,10-13,15-16,19,21H2,1-3H3.

What are the key properties of methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate has a molecular weight of 565.74 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 157362536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).