methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C30H29N5O3S — CID 100664053

About methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 100664053) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 100664053
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C30H29N5O3S/c1-19-17-23(20(2)35(19)25-15-8-7-13-22(25)29(37)38-3)28-27(24-14-9-10-16-31-24)33-30(39)34(28)18-26(36)32-21-11-5-4-6-12-21/h4-17,27-28H,18H2,1-3H3,(H,32,36)(H,33,39)/t27-,28-/m0/s1
• InChIKey: TWLPZWUYBFRITR-NSOVKSMOSA-N
• XLogP: 4.89
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.89
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 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 100664053) is methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1C.

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

The InChIKey is TWLPZWUYBFRITR-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-19-17-23(20(2)35(19)25-15-8-7-13-22(25)29(37)38-3)28-27(24-14-9-10-16-31-24)33-30(39)34(28)18-26(36)32-21-11-5-4-6-12-21/h4-17,27-28H,18H2,1-3H3,(H,32,36)(H,33,39)/t27-,28-/m0/s1.

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

methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 539.66 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(4S,5R)-3-(2-anilino-2-oxoethyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 100664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).