2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

C22H22N4O3S2 — CID 100584664

About 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100584664) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100584664
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)ccc1OC
• InChI: InChI=1S/C22H22N4O3S2/c1-28-13-19(27)24-16-12-14(8-9-17(16)29-2)26-21(18-7-5-11-31-18)20(25-22(26)30)15-6-3-4-10-23-15/h3-12,20-21H,13H2,1-2H3,(H,24,27)(H,25,30)/t20-,21-/m0/s1
• InChIKey: CUGYWDHIIKXSAL-SFTDATJTSA-N
• XLogP: 3.91
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide (CID 100584664) is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccs2)ccc1OC.

What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is CUGYWDHIIKXSAL-SFTDATJTSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-28-13-19(27)24-16-12-14(8-9-17(16)29-2)26-21(18-7-5-11-31-18)20(25-22(26)30)15-6-3-4-10-23-15/h3-12,20-21H,13H2,1-2H3,(H,24,27)(H,25,30)/t20-,21-/m0/s1.

What are the key properties of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100584664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).