2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide

C35H33N5O2S — CID 100540262

About 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide

2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (PubChem CID 100540262) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100540262
• Molecular Formula: C35H33N5O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• SMILES: Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n(-c2ccccc2)c1C
• InChI: InChI=1S/C35H33N5O2S/c1-23-24(2)39(27-12-6-4-7-13-27)25(3)32(23)34-33(30-16-10-11-21-36-30)38-35(43)40(34)28-19-17-26(18-20-28)37-31(41)22-42-29-14-8-5-9-15-29/h4-21,33-34H,22H2,1-3H3,(H,37,41)(H,38,43)/t33-,34+/m1/s1
• InChIKey: HCVKGIQBFSNDRI-NOCHOARKSA-N
• XLogP: 6.99
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (CID 100540262) is 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n(-c2ccccc2)c1C.

What is the InChIKey of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

The InChIKey is HCVKGIQBFSNDRI-NOCHOARKSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-23-24(2)39(27-12-6-4-7-13-27)25(3)32(23)34-33(30-16-10-11-21-36-30)38-35(43)40(34)28-19-17-26(18-20-28)37-31(41)22-42-29-14-8-5-9-15-29/h4-21,33-34H,22H2,1-3H3,(H,37,41)(H,38,43)/t33-,34+/m1/s1.

What are the key properties of 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide?

2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide has a molecular weight of 587.75 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100540262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).