(2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H26N2O4S — CID 25388475

About (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 25388475) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 25388475
• Molecular Formula: C22H26N2O4S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.16
• IUPAC Name: (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)O[C@@H](C)C2
• InChI: InChI=1S/C22H26N2O4S/c1-3-27-18-11-15-10-14(2)28-19(15)12-16(18)13-23-21(25)17-6-4-8-24(17)22(26)20-7-5-9-29-20/h5,7,9,11-12,14,17H,3-4,6,8,10,13H2,1-2H3,(H,23,25)/t14-,17-/m0/s1
• InChIKey: ZDKUKQLDOURVAX-YOEHRIQHSA-N
• XLogP: 3.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 25388475) is (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1)O[C@@H](C)C2.

What is the InChIKey of (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is ZDKUKQLDOURVAX-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-27-18-11-15-10-14(2)28-19(15)12-16(18)13-23-21(25)17-6-4-8-24(17)22(26)20-7-5-9-29-20/h5,7,9,11-12,14,17H,3-4,6,8,10,13H2,1-2H3,(H,23,25)/t14-,17-/m0/s1.

What are the key properties of (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25388475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).