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

C23H30Cl2N3O6PS — CID 10099695

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
SMILESCCOP(=O)(COCC#CCn1c(COC(N)=O)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1)OCC
InChIInChI=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)
InChIKeyFZPBFSVLZAEZGD-UHFFFAOYSA-N
MW578.46 g/mol
LogP6.30
Rot. Bonds13

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 CID10099695
Molecular FormulaC23H30Cl2N3O6PS
Molecular Weight578.46 g/mol
Exact Mass577.10
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-1-[4-(diethoxyphosphorylmethoxy)but-2-ynyl]-4-propan-2-ylimidazol-2-yl]methyl carbamate
SMILESCCOP(=O)(COCC#CCn1c(COC(N)=O)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1)OCC
InChIInChI=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)
InChIKeyFZPBFSVLZAEZGD-UHFFFAOYSA-N
XLogP6.30
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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).