N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide

C25H22ClN5O2S2 — CID 161268393

About N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide

N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide (PubChem CID 161268393) has the molecular formula C25H22ClN5O2S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide
• PubChem CID: 161268393
• Molecular Formula: C25H22ClN5O2S2
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.09
• IUPAC Name: N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide
• SMILES: [C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C)c(Cl)c3)C2=S)cc1C
• InChI: InChI=1S/C25H22ClN5O2S2/c1-14-8-9-35-20(14)22(32)29-12-16-6-7-17(11-19(16)26)31-24(34)30(23(33)25(31,3)4)18-10-15(2)21(27-5)28-13-18/h6-11,13H,12H2,1-4H3,(H,29,32)
• InChIKey: MXEPDWBBDNDLRI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 69.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide (CID 161268393) is N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide is [C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4sccc4C)c(Cl)c3)C2=S)cc1C.

What is the InChIKey of N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide?

The InChIKey is MXEPDWBBDNDLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S2/c1-14-8-9-35-20(14)22(32)29-12-16-6-7-17(11-19(16)26)31-24(34)30(23(33)25(31,3)4)18-10-15(2)21(27-5)28-13-18/h6-11,13H,12H2,1-4H3,(H,29,32).

What are the key properties of N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide?

N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[3-(6-isocyano-5-methyl-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 161268393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).