methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C32H33N5O3S — CID 100726124

About methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100726124) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100726124
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3C)c2C)c1
• InChI: InChI=1S/C32H33N5O3S/c1-20-10-5-6-13-26(20)34-28(38)15-17-36-30(29(35-32(36)41)27-14-7-8-16-33-27)25-18-21(2)37(22(25)3)24-12-9-11-23(19-24)31(39)40-4/h5-14,16,18-19,29-30H,15,17H2,1-4H3,(H,34,38)(H,35,41)/t29-,30-/m0/s1
• InChIKey: OTMHDMMQEOKGDJ-KYJUHHDHSA-N
• XLogP: 5.59
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100726124) is methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3C)c2C)c1.

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

The InChIKey is OTMHDMMQEOKGDJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-20-10-5-6-13-26(20)34-28(38)15-17-36-30(29(35-32(36)41)27-14-7-8-16-33-27)25-18-21(2)37(22(25)3)24-12-9-11-23(19-24)31(39)40-4/h5-14,16,18-19,29-30H,15,17H2,1-4H3,(H,34,38)(H,35,41)/t29-,30-/m0/s1.

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

methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 567.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100726124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).