2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C29H29N5O2S — CID 100659048

About 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100659048) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100659048
• Molecular Formula: C29H29N5O2S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: COc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)c2C)c1
• InChI: InChI=1S/C29H29N5O2S/c1-19-16-24(20(2)34(19)22-12-9-13-23(17-22)36-3)28-27(25-14-7-8-15-30-25)32-29(37)33(28)18-26(35)31-21-10-5-4-6-11-21/h4-17,27-28H,18H2,1-3H3,(H,31,35)(H,32,37)/t27-,28-/m1/s1
• InChIKey: UYQVCQPHOXEEBT-VSGBNLITSA-N
• XLogP: 5.11
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100659048) is 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is COc1cccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)c2C)c1.

What is the InChIKey of 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is UYQVCQPHOXEEBT-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-19-16-24(20(2)34(19)22-12-9-13-23(17-22)36-3)28-27(25-14-7-8-15-30-25)32-29(37)33(28)18-26(35)31-21-10-5-4-6-11-21/h4-17,27-28H,18H2,1-3H3,(H,31,35)(H,32,37)/t27-,28-/m1/s1.

What are the key properties of 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 511.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5R)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100659048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).