ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate

C21H29N3O3S — CID 46438201

About ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate (PubChem CID 46438201) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate
• PubChem CID: 46438201
• Molecular Formula: C21H29N3O3S
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.19
• IUPAC Name: ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(C)n(CC(=O)NCC(c2cccs2)N2CCCC2)c1C
• InChI: InChI=1S/C21H29N3O3S/c1-4-27-21(26)17-12-15(2)24(16(17)3)14-20(25)22-13-18(19-8-7-11-28-19)23-9-5-6-10-23/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H,22,25)
• InChIKey: PIVPAYUXOBPWBC-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate (CID 46438201) is ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)NCC(c2cccs2)N2CCCC2)c1C.

What is the InChIKey of ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate?

The InChIKey is PIVPAYUXOBPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-27-21(26)17-12-15(2)24(16(17)3)14-20(25)22-13-18(19-8-7-11-28-19)23-9-5-6-10-23/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H,22,25).

What are the key properties of ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate?

ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-dimethyl-1-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 46438201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).