N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C22H21BrN4O3S2 — CID 100584807

About N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100584807) has the molecular formula C22H21BrN4O3S2 and a molecular weight of 533.47 g/mol. Its IUPAC name is N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100584807
• Molecular Formula: C22H21BrN4O3S2
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.02
• IUPAC Name: N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)ccc1OC
• InChI: InChI=1S/C22H21BrN4O3S2/c1-29-11-19(28)25-16-10-14(6-7-17(16)30-2)27-21(18-9-13(23)12-32-18)20(26-22(27)31)15-5-3-4-8-24-15/h3-10,12,20-21H,11H2,1-2H3,(H,25,28)(H,26,31)/t20-,21-/m0/s1
• InChIKey: DDTCDGYKMYAKQG-SFTDATJTSA-N
• XLogP: 4.68
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	4.68
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 N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 100584807) is N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)cs2)ccc1OC.

What is the InChIKey of N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is DDTCDGYKMYAKQG-SFTDATJTSA-N. The full InChI is InChI=1S/C22H21BrN4O3S2/c1-29-11-19(28)25-16-10-14(6-7-17(16)30-2)27-21(18-9-13(23)12-32-18)20(26-22(27)31)15-5-3-4-8-24-15/h3-10,12,20-21H,11H2,1-2H3,(H,25,28)(H,26,31)/t20-,21-/m0/s1.

What are the key properties of N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 533.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100584807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).