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

C32H32ClN5O2S — CID 100522002

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

methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100522002) has the molecular formula C32H32ClN5O2S and a molecular weight of 586.16 g/mol. Its IUPAC name is methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100522002
• Molecular Formula: C32H32ClN5O2S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.20
• IUPAC Name: methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C32H32ClN5O2S/c1-21-14-18-36(19-15-21)27-13-12-24(20-25(27)33)38-30(29(35-32(38)41)26-6-3-4-16-34-26)28-7-5-17-37(28)23-10-8-22(9-11-23)31(39)40-2/h3-13,16-17,20-21,29-30H,14-15,18-19H2,1-2H3,(H,35,41)/t29-,30+/m0/s1
• InChIKey: JEZORODSAMYWEL-XZWHSSHBSA-N
• XLogP: 6.73
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100522002) is methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)cc1.

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

The InChIKey is JEZORODSAMYWEL-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H32ClN5O2S/c1-21-14-18-36(19-15-21)27-13-12-24(20-25(27)33)38-30(29(35-32(38)41)26-6-3-4-16-34-26)28-7-5-17-37(28)23-10-8-22(9-11-23)31(39)40-2/h3-13,16-17,20-21,29-30H,14-15,18-19H2,1-2H3,(H,35,41)/t29-,30+/m0/s1.

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

methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 586.16 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100522002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).