2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

C24H21FN6O2S2 — CID 4920308

About 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (PubChem CID 4920308) has the molecular formula C24H21FN6O2S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
• PubChem CID: 4920308
• Molecular Formula: C24H21FN6O2S2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.12
• IUPAC Name: 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
• SMILES: C=CCSc1nnc(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(F)cc43)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C24H21FN6O2S2/c1-4-7-34-22-30-29-21(35-22)31-16-9-23(2,3)10-17(32)18(16)24(14(11-26)19(31)27)13-8-12(25)5-6-15(13)28-20(24)33/h4-6,8H,1,7,9-10,27H2,2-3H3,(H,28,33)
• InChIKey: QLPKLSZNSBDQID-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?

The IUPAC name of 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (CID 4920308) is 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?

The canonical SMILES for 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is C=CCSc1nnc(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(F)cc43)C3=C2CC(C)(C)CC3=O)s1.

What is the InChIKey of 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?

The InChIKey is QLPKLSZNSBDQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S2/c1-4-7-34-22-30-29-21(35-22)31-16-9-23(2,3)10-17(32)18(16)24(14(11-26)19(31)27)13-8-12(25)5-6-15(13)28-20(24)33/h4-6,8H,1,7,9-10,27H2,2-3H3,(H,28,33).

What are the key properties of 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?

2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile has a molecular weight of 508.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-5-fluoro-7',7'-dimethyl-2,5'-dioxo-1'-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)spiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is sourced from PubChem (CID 4920308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).