[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate

C23H30Cl2N3O6PS — CID 10099695

About [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate

[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate (PubChem CID 10099695) has the molecular formula C23H30Cl2N3O6PS and a molecular weight of 578.46 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate.

Molecular Properties

• Compound Name: [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
• PubChem CID: 10099695
• Molecular Formula: C23H30Cl2N3O6PS
• Molecular Weight: 578.46 g/mol
• Exact Mass: 577.10
• IUPAC Name: [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
• SMILES: CCOP(=O)(COCC#CCn1c(COC(N)=O)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1)OCC
• InChI: InChI=1S/C23H30Cl2N3O6PS/c1-5-33-35(30,34-6-2)15-31-10-8-7-9-28-20(14-32-23(26)29)27-21(16(3)4)22(28)36-19-12-17(24)11-18(25)13-19/h11-13,16H,5-6,9-10,14-15H2,1-4H3,(H2,26,29)
• InChIKey: FZPBFSVLZAEZGD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.46
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate (CID 10099695) is [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate.

What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate is CCOP(=O)(COCC#CCn1c(COC(N)=O)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1)OCC.

What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The InChIKey is FZPBFSVLZAEZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N3O6PS/c1-5-33-35(30,34-6-2)15-31-10-8-7-9-28-20(14-32-23(26)29)27-21(16(3)4)22(28)36-19-12-17(24)11-18(25)13-19/h11-13,16H,5-6,9-10,14-15H2,1-4H3,(H2,26,29).

What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate has a molecular weight of 578.46 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate is sourced from PubChem (CID 10099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).