6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid

C61H55ClN4O8S2 — CID 159344492

About 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid

6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid (PubChem CID 159344492) has the molecular formula C61H55ClN4O8S2 and a molecular weight of 1071.72 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid.

Molecular Properties

• Compound Name: 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
• PubChem CID: 159344492
• Molecular Formula: C61H55ClN4O8S2
• Molecular Weight: 1071.72 g/mol
• Exact Mass: 1070.31
• IUPAC Name: 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
• SMILES: O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.O=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
• InChI: InChI=1S/C22H28O2S2.C20H15NO4.C19H12ClN3O2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19;22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25;20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-6,9-12,21H,7-8,13-18H2,(H,23,24);1-4,6-9H,5,10-11H2,(H,22,23);1-10H,(H,22,23)(H,24,25)
• InChIKey: LGNWURYMXLJIKL-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 188.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.72
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?

The IUPAC name of 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid (CID 159344492) is 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid.

What is the SMILES notation for 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?

The canonical SMILES for 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid is O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1.O=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.

What is the InChIKey of 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?

The InChIKey is LGNWURYMXLJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S2.C20H15NO4.C19H12ClN3O2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19;22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25;20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-6,9-12,21H,7-8,13-18H2,(H,23,24);1-4,6-9H,5,10-11H2,(H,22,23);1-10H,(H,22,23)(H,24,25).

What are the key properties of 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?

6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid has a molecular weight of 1071.72 g/mol, XLogP of 14.21, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-bis(benzylsulfanyl)octanoic acid;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid is sourced from PubChem (CID 159344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).