2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide

C22H19IN4O4S — CID 68652632

IUPAC2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide
SMILESCn1c(SC2=COC(c3ccccc3I)O2)nc(C(N)=O)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C22H19IN4O4S/c1-27-20(25-16(28)11-13-7-3-2-4-8-13)18(19(24)29)26-22(27)32-17-12-30-21(31-17)14-9-5-6-10-15(14)23/h2-10,12,21H,11H2,1H3,(H2,24,29)(H,25,28)
InChIKeyGHIIOMZQVDNDPZ-UHFFFAOYSA-N
MW562.39 g/mol
LogP3.94
Rot. Bonds7

About 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide

2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide (PubChem CID 68652632) has the molecular formula C22H19IN4O4S and a molecular weight of 562.39 g/mol. Its IUPAC name is 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide
PubChem CID68652632
Molecular FormulaC22H19IN4O4S
Molecular Weight562.39 g/mol
Exact Mass562.02
IUPAC Name2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide
SMILESCn1c(SC2=COC(c3ccccc3I)O2)nc(C(N)=O)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C22H19IN4O4S/c1-27-20(25-16(28)11-13-7-3-2-4-8-13)18(19(24)29)26-22(27)32-17-12-30-21(31-17)14-9-5-6-10-15(14)23/h2-10,12,21H,11H2,1H3,(H2,24,29)(H,25,28)
InChIKeyGHIIOMZQVDNDPZ-UHFFFAOYSA-N
XLogP3.94
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide?
The IUPAC name of 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide (CID 68652632) is 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide?
The canonical SMILES for 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide is Cn1c(SC2=COC(c3ccccc3I)O2)nc(C(N)=O)c1NC(=O)Cc1ccccc1.
What is the InChIKey of 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide?
The InChIKey is GHIIOMZQVDNDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O4S/c1-27-20(25-16(28)11-13-7-3-2-4-8-13)18(19(24)29)26-22(27)32-17-12-30-21(31-17)14-9-5-6-10-15(14)23/h2-10,12,21H,11H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide?
2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide has a molecular weight of 562.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-iodophenyl)-1,3-dioxol-4-yl]sulfanyl]-1-methyl-5-[(2-phenylacetyl)amino]imidazole-4-carboxamide is sourced from PubChem (CID 68652632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).