2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C29H28N4O3S2 — CID 100580054

About 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100580054) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100580054
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1C
• InChI: InChI=1S/C29H28N4O3S2/c1-18-7-10-21(11-8-18)38-26-14-13-24(36-26)28-27(23-6-4-5-15-30-23)32-29(37)33(28)20-9-12-22(19(2)16-20)31-25(34)17-35-3/h4-16,27-28H,17H2,1-3H3,(H,31,34)(H,32,37)/t27-,28-/m1/s1
• InChIKey: SAJDAPJCUWQZIS-VSGBNLITSA-N
• XLogP: 6.20
• TPSA: 79.63 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	544.70
LogP ≤ 5	6.20
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 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100580054) is 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Sc3ccc(C)cc3)o2)cc1C.

What is the InChIKey of 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is SAJDAPJCUWQZIS-VSGBNLITSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-18-7-10-21(11-8-18)38-26-14-13-24(36-26)28-27(23-6-4-5-15-30-23)32-29(37)33(28)20-9-12-22(19(2)16-20)31-25(34)17-35-3/h4-16,27-28H,17H2,1-3H3,(H,31,34)(H,32,37)/t27-,28-/m1/s1.

What are the key properties of 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 544.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100580054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).