3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C29H27N5O4S — CID 133243007

About 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 133243007) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 133243007
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C(=O)O)c2)cc1OC
• InChI: InChI=1S/C29H27N5O4S/c1-3-25(35)31-21-13-12-20(17-24(21)38-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)23-11-7-15-33(23)19-9-6-8-18(16-19)28(36)37/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,39)(H,36,37)
• InChIKey: SJGKLOZVWFCNHZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
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 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 133243007) is 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2cccc(C(=O)O)c2)cc1OC.

What is the InChIKey of 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is SJGKLOZVWFCNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-3-25(35)31-21-13-12-20(17-24(21)38-2)34-27(26(32-29(34)39)22-10-4-5-14-30-22)23-11-7-15-33(23)19-9-6-8-18(16-19)28(36)37/h4-17,26-27H,3H2,1-2H3,(H,31,35)(H,32,39)(H,36,37).

What are the key properties of 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 541.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 133243007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).