methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C32H32N4O5S — CID 100547056

About methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100547056) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100547056
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)o2)c1
• InChI: InChI=1S/C32H32N4O5S/c1-32(2,3)30(38)34-22-13-12-21(18-26(22)39-4)36-28(27(35-31(36)42)23-11-6-7-16-33-23)25-15-14-24(41-25)19-9-8-10-20(17-19)29(37)40-5/h6-18,27-28H,1-5H3,(H,34,38)(H,35,42)/t27-,28+/m1/s1
• InChIKey: QDVBDMAXYKOFMV-IZLXSDGUSA-N
• XLogP: 6.30
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100547056) is methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)(C)C)c(OC)c3)o2)c1.

What is the InChIKey of methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is QDVBDMAXYKOFMV-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-32(2,3)30(38)34-22-13-12-21(18-26(22)39-4)36-28(27(35-31(36)42)23-11-6-7-16-33-23)25-15-14-24(41-25)19-9-8-10-20(17-19)29(37)40-5/h6-18,27-28H,1-5H3,(H,34,38)(H,35,42)/t27-,28+/m1/s1.

What are the key properties of methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 584.70 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4R,5S)-3-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100547056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).