methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H26ClN5O4S — CID 100578178

About methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100578178) has the molecular formula C29H26ClN5O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100578178
• Molecular Formula: C29H26ClN5O4S
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.14
• IUPAC Name: methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1Cl
• InChI: InChI=1S/C29H26ClN5O4S/c1-38-17-25(36)32-21-13-12-18(16-20(21)30)35-27(26(33-29(35)40)22-9-5-6-14-31-22)24-11-7-15-34(24)23-10-4-3-8-19(23)28(37)39-2/h3-16,26-27H,17H2,1-2H3,(H,32,36)(H,33,40)/t26-,27+/m1/s1
• InChIKey: AYKVTNXWVXWBPA-SXOMAYOGSA-N
• XLogP: 5.07
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100578178) is methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C(=O)OC)cc1Cl.

What is the InChIKey of methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is AYKVTNXWVXWBPA-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H26ClN5O4S/c1-38-17-25(36)32-21-13-12-18(16-20(21)30)35-27(26(33-29(35)40)22-9-5-6-14-31-22)24-11-7-15-34(24)23-10-4-3-8-19(23)28(37)39-2/h3-16,26-27H,17H2,1-2H3,(H,32,36)(H,33,40)/t26-,27+/m1/s1.

What are the key properties of methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 576.08 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(4R,5S)-3-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100578178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).