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

C31H31N5O3S — CID 100707828

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

methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100707828) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100707828
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C31H31N5O3S/c1-20-13-14-21(2)24(19-20)33-27(37)15-18-36-29(28(34-31(36)40)23-10-6-7-16-32-23)26-12-8-17-35(26)25-11-5-4-9-22(25)30(38)39-3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,33,37)(H,34,40)/t28-,29+/m1/s1
• InChIKey: KVGOEGFWPAOGQD-WDYNHAJCSA-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 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100707828) is methyl 2-[2-[(4R,5S)-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 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C.

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

The InChIKey is KVGOEGFWPAOGQD-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-20-13-14-21(2)24(19-20)33-27(37)15-18-36-29(28(34-31(36)40)23-10-6-7-16-32-23)26-12-8-17-35(26)25-11-5-4-9-22(25)30(38)39-3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,33,37)(H,34,40)/t28-,29+/m1/s1.

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

methyl 2-[2-[(4R,5S)-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 2-[2-[(4R,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100707828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).