N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide

C32H35FN4O4S2 — CID 98203384

About N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide

N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide (PubChem CID 98203384) has the molecular formula C32H35FN4O4S2 and a molecular weight of 622.79 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide
• PubChem CID: 98203384
• Molecular Formula: C32H35FN4O4S2
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide
• SMILES: COc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCSCC2)c(OC)c1
• InChI: InChI=1S/C32H35FN4O4S2/c1-40-24-12-13-26(28(18-24)41-2)34-30(39)32(14-16-43-17-15-32)37(19-23-10-6-7-11-25(23)33)29(38)21-36-20-27(35-31(36)42)22-8-4-3-5-9-22/h3-13,18,27H,14-17,19-21H2,1-2H3,(H,34,39)(H,35,42)/t27-/m1/s1
• InChIKey: TZIVIMJSULYAAT-HHHXNRCGSA-N
• XLogP: 5.01
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide (CID 98203384) is N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCSCC2)c(OC)c1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide?

The InChIKey is TZIVIMJSULYAAT-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35FN4O4S2/c1-40-24-12-13-26(28(18-24)41-2)34-30(39)32(14-16-43-17-15-32)37(19-23-10-6-7-11-25(23)33)29(38)21-36-20-27(35-31(36)42)22-8-4-3-5-9-22/h3-13,18,27H,14-17,19-21H2,1-2H3,(H,34,39)(H,35,42)/t27-/m1/s1.

What are the key properties of N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide?

N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide has a molecular weight of 622.79 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide is sourced from PubChem (CID 98203384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).