N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C23H24IN5O2S — CID 100591093

About N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100591093) has the molecular formula C23H24IN5O2S and a molecular weight of 561.45 g/mol. Its IUPAC name is N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100591093
• Molecular Formula: C23H24IN5O2S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.07
• IUPAC Name: N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)cc1NC(C)=O
• InChI: InChI=1S/C23H24IN5O2S/c1-12-19(20(24)13(2)26-12)22-21(16-7-5-6-10-25-16)28-23(32)29(22)15-8-9-18(31-4)17(11-15)27-14(3)30/h5-11,21-22,26H,1-4H3,(H,27,30)(H,28,32)/t21-,22-/m0/s1
• InChIKey: LDLWEJJJPRXZMI-VXKWHMMOSA-N
• XLogP: 4.78
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100591093) is N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)[nH]c(C)c2I)cc1NC(C)=O.

What is the InChIKey of N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The InChIKey is LDLWEJJJPRXZMI-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H24IN5O2S/c1-12-19(20(24)13(2)26-12)22-21(16-7-5-6-10-25-16)28-23(32)29(22)15-8-9-18(31-4)17(11-15)27-14(3)30/h5-11,21-22,26H,1-4H3,(H,27,30)(H,28,32)/t21-,22-/m0/s1.

What are the key properties of N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 561.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5S)-5-(4-iodo-2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100591093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).