N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C29H28N4O4S — CID 100595152

About N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100595152) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100595152
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(C)=O)c3)o2)cc1
• InChI: InChI=1S/C29H28N4O4S/c1-4-36-21-11-8-19(9-12-21)24-14-15-26(37-24)28-27(22-7-5-6-16-30-22)32-29(38)33(28)20-10-13-25(35-3)23(17-20)31-18(2)34/h5-17,27-28H,4H2,1-3H3,(H,31,34)(H,32,38)/t27-,28-/m0/s1
• InChIKey: NAMOWYFHZKCTFM-NSOVKSMOSA-N
• XLogP: 5.88
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.88
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 N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100595152) is N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NC(C)=O)c3)o2)cc1.

What is the InChIKey of N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The InChIKey is NAMOWYFHZKCTFM-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-4-36-21-11-8-19(9-12-21)24-14-15-26(37-24)28-27(22-7-5-6-16-30-22)32-29(38)33(28)20-10-13-25(35-3)23(17-20)31-18(2)34/h5-17,27-28H,4H2,1-3H3,(H,31,34)(H,32,38)/t27-,28-/m0/s1.

What are the key properties of N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5R)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100595152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).