ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate

C34H43N3O5S — CID 146724396

About ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate

ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate (PubChem CID 146724396) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
• PubChem CID: 146724396
• Molecular Formula: C34H43N3O5S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.29
• IUPAC Name: ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)C2CCC(CC(=O)c3cc4sccc4n3CC(=O)N(CC)c3cccc(C)c3)CC2)CC1
• InChI: InChI=1S/C34H43N3O5S/c1-4-36(27-8-6-7-23(3)19-27)32(39)22-37-28-15-18-43-31(28)21-29(37)30(38)20-24-9-11-25(12-10-24)33(40)35-16-13-26(14-17-35)34(41)42-5-2/h6-8,15,18-19,21,24-26H,4-5,9-14,16-17,20,22H2,1-3H3
• InChIKey: RFPOVTDSKPLLEG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 88.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate (CID 146724396) is ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCC(CC(=O)c3cc4sccc4n3CC(=O)N(CC)c3cccc(C)c3)CC2)CC1.

What is the InChIKey of ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate?

The InChIKey is RFPOVTDSKPLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-4-36(27-8-6-7-23(3)19-27)32(39)22-37-28-15-18-43-31(28)21-29(37)30(38)20-24-9-11-25(12-10-24)33(40)35-16-13-26(14-17-35)34(41)42-5-2/h6-8,15,18-19,21,24-26H,4-5,9-14,16-17,20,22H2,1-3H3.

What are the key properties of ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate?

ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate has a molecular weight of 605.80 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 146724396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).