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

C30H29N5O4S — CID 100719792

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

methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100719792) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100719792
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-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)Nc2ccccc2OC)cc1
• InChI: InChI=1S/C30H29N5O4S/c1-38-25-11-4-3-8-22(25)32-26(36)16-19-35-28(27(33-30(35)40)23-9-5-6-17-31-23)24-10-7-18-34(24)21-14-12-20(13-15-21)29(37)39-2/h3-15,17-18,27-28H,16,19H2,1-2H3,(H,32,36)(H,33,40)/t27-,28-/m0/s1
• InChIKey: RCLNFDGMCZBNJL-NSOVKSMOSA-N
• XLogP: 4.67
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.67
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 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100719792) is methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-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)Nc2ccccc2OC)cc1.

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

The InChIKey is RCLNFDGMCZBNJL-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-38-25-11-4-3-8-22(25)32-26(36)16-19-35-28(27(33-30(35)40)23-9-5-6-17-31-23)24-10-7-18-34(24)21-14-12-20(13-15-21)29(37)39-2/h3-15,17-18,27-28H,16,19H2,1-2H3,(H,32,36)(H,33,40)/t27-,28-/m0/s1.

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

methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 555.66 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(4R,5R)-3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).