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

C32H35N5O2S — CID 100675043

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

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100675043) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100675043
• Molecular Formula: C32H35N5O2S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccc(OC)c2)c1C
• InChI: InChI=1S/C32H35N5O2S/c1-5-23-11-6-7-14-27(23)34-29(38)16-18-36-31(30(35-32(36)40)28-15-8-9-17-33-28)26-19-21(2)37(22(26)3)24-12-10-13-25(20-24)39-4/h6-15,17,19-20,30-31H,5,16,18H2,1-4H3,(H,34,38)(H,35,40)/t30-,31-/m0/s1
• InChIKey: SIUCWLGJXCNRMX-CONSDPRKSA-N
• XLogP: 6.06
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	6.06
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 N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100675043) is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cccc(OC)c2)c1C.

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

The InChIKey is SIUCWLGJXCNRMX-CONSDPRKSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-5-23-11-6-7-14-27(23)34-29(38)16-18-36-31(30(35-32(36)40)28-15-8-9-17-33-28)26-19-21(2)37(22(26)3)24-12-10-13-25(20-24)39-4/h6-15,17,19-20,30-31H,5,16,18H2,1-4H3,(H,34,38)(H,35,40)/t30-,31-/m0/s1.

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

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 553.73 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100675043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).