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

C29H37N3O4S — CID 152830614

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

tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 152830614) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 152830614
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CCN(C(=O)Cn1c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc2sccc21)c1cccc(C)c1
• InChI: InChI=1S/C29H37N3O4S/c1-6-31(22-9-7-8-20(2)16-22)27(34)19-32-23-12-15-37-26(23)18-24(32)25(33)17-21-10-13-30(14-11-21)28(35)36-29(3,4)5/h7-9,12,15-16,18,21H,6,10-11,13-14,17,19H2,1-5H3
• InChIKey: SWDGJKOUDSBHID-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 152830614) is tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate.

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

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

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

The InChIKey is SWDGJKOUDSBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-6-31(22-9-7-8-20(2)16-22)27(34)19-32-23-12-15-37-26(23)18-24(32)25(33)17-21-10-13-30(14-11-21)28(35)36-29(3,4)5/h7-9,12,15-16,18,21H,6,10-11,13-14,17,19H2,1-5H3.

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

tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 523.70 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 152830614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).