[5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate

C24H33Cl2N4O5PS — CID 10416020

About [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate

[5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate (PubChem CID 10416020) has the molecular formula C24H33Cl2N4O5PS and a molecular weight of 591.50 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate.

Molecular Properties

• Compound Name: [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
• PubChem CID: 10416020
• Molecular Formula: C24H33Cl2N4O5PS
• Molecular Weight: 591.50 g/mol
• Exact Mass: 590.13
• IUPAC Name: [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
• SMILES: COP(=O)(CCN1CC=C(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)CC1)OC
• InChI: InChI=1S/C24H33Cl2N4O5PS/c1-16(2)22-23(37-20-12-18(25)11-19(26)13-20)30(21(28-22)15-35-24(27)31)14-17-5-7-29(8-6-17)9-10-36(32,33-3)34-4/h5,11-13,16H,6-10,14-15H2,1-4H3,(H2,27,31)
• InChIKey: ROMSTEYQLVWQNL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate (CID 10416020) is [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate.

What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate is COP(=O)(CCN1CC=C(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)CC1)OC.

What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

The InChIKey is ROMSTEYQLVWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N4O5PS/c1-16(2)22-23(37-20-12-18(25)11-19(26)13-20)30(21(28-22)15-35-24(27)31)14-17-5-7-29(8-6-17)9-10-36(32,33-3)34-4/h5,11-13,16H,6-10,14-15H2,1-4H3,(H2,27,31).

What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate?

[5-(3,5-dichlorophenyl)sulfanyl-1-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate has a molecular weight of 591.50 g/mol, XLogP of 6.18, 12 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-[[1-(2-dimethoxyphosphorylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate is sourced from PubChem (CID 10416020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).