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

C31H31N5O3S — CID 100707901

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

methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100707901) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100707901
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-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)N2CCC(=O)Nc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C31H31N5O3S/c1-20-9-10-21(2)25(19-20)33-27(37)15-18-36-29(28(34-31(36)40)24-7-4-5-16-32-24)26-8-6-17-35(26)23-13-11-22(12-14-23)30(38)39-3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,33,37)(H,34,40)/t28-,29+/m0/s1
• InChIKey: NZCMZFFHUGZULT-URLMMPGGSA-N
• XLogP: 5.28
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.28
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 methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100707901) is methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-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-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-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)N2CCC(=O)Nc2cc(C)ccc2C)cc1.

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

The InChIKey is NZCMZFFHUGZULT-URLMMPGGSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-20-9-10-21(2)25(19-20)33-27(37)15-18-36-29(28(34-31(36)40)24-7-4-5-16-32-24)26-8-6-17-35(26)23-13-11-22(12-14-23)30(38)39-3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,33,37)(H,34,40)/t28-,29+/m0/s1.

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

methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 553.69 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(4S,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100707901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).