2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C28H27N5O3S — CID 100588378

About 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100588378) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100588378
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1OC
• InChI: InChI=1S/C28H27N5O3S/c1-35-18-25(34)30-22-17-20(13-14-24(22)36-2)33-27(26(31-28(33)37)21-11-6-7-15-29-21)23-12-8-16-32(23)19-9-4-3-5-10-19/h3-17,26-27H,18H2,1-2H3,(H,30,34)(H,31,37)/t26-,27+/m1/s1
• InChIKey: FFHLWQGIHCNFPC-SXOMAYOGSA-N
• XLogP: 4.64
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.64
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-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100588378) is 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)ccc1OC.

What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is FFHLWQGIHCNFPC-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-35-18-25(34)30-22-17-20(13-14-24(22)36-2)33-27(26(31-28(33)37)21-11-6-7-15-29-21)23-12-8-16-32(23)19-9-4-3-5-10-19/h3-17,26-27H,18H2,1-2H3,(H,30,34)(H,31,37)/t26-,27+/m1/s1.

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

2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 4.64, 8 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-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100588378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).