2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine

C37H46N8O8S2 — CID 144951452

About 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine

2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine (PubChem CID 144951452) has the molecular formula C37H46N8O8S2 and a molecular weight of 794.96 g/mol. Its IUPAC name is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine.

Molecular Properties

• Compound Name: 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine
• PubChem CID: 144951452
• Molecular Formula: C37H46N8O8S2
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.29
• IUPAC Name: 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine
• SMILES: CC.CON.COc1ccc(-c2ccc(/C(=N/CSCC(=O)O)NN)o2)cc1C.Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C
• InChI: InChI=1S/C18H16N4O3S.C16H19N3O4S.C2H6.CH5NO/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24;1-10-7-11(3-4-12(10)22-2)13-5-6-14(23-13)16(19-17)18-9-24-8-15(20)21;1-2;1-3-2/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21);3-7H,8-9,17H2,1-2H3,(H,18,19)(H,20,21);1-2H3;2H2,1H3
• InChIKey: PWIRTDGFACCVFZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 242.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine?

The IUPAC name of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine (CID 144951452) is 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine.

What is the SMILES notation for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine?

The canonical SMILES for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine is CC.CON.COc1ccc(-c2ccc(/C(=N/CSCC(=O)O)NN)o2)cc1C.Cc1cc2cc(-c3ccc(-c4nc(SCC(=O)O)n[nH]4)o3)ccc2n1C.

What is the InChIKey of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine?

The InChIKey is PWIRTDGFACCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S.C16H19N3O4S.C2H6.CH5NO/c1-10-7-12-8-11(3-4-13(12)22(10)2)14-5-6-15(25-14)17-19-18(21-20-17)26-9-16(23)24;1-10-7-11(3-4-12(10)22-2)13-5-6-14(23-13)16(19-17)18-9-24-8-15(20)21;1-2;1-3-2/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21);3-7H,8-9,17H2,1-2H3,(H,18,19)(H,20,21);1-2H3;2H2,1H3.

What are the key properties of 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine?

2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine has a molecular weight of 794.96 g/mol, XLogP of 6.49, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(1,2-dimethylindol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane;2-[[(Z)-[hydrazinyl-[5-(4-methoxy-3-methylphenyl)furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid;O-methylhydroxylamine is sourced from PubChem (CID 144951452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).