2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

C23H22N6O2S2 — CID 4920216

IUPAC2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCSc1nnc(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)
InChIKeyZRTUUDMQPZUJBY-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.62
Rot. Bonds2

About 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (PubChem CID 4920216) has the molecular formula C23H22N6O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
PubChem CID4920216
Molecular FormulaC23H22N6O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCSc1nnc(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CC(C)(C)CC3=O)s1
InChIInChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)
InChIKeyZRTUUDMQPZUJBY-UHFFFAOYSA-N
XLogP3.62
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The IUPAC name of 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (CID 4920216) is 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The canonical SMILES for 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is CSc1nnc(N2C(N)=C(C#N)C3(C(=O)Nc4ccc(C)cc43)C3=C2CC(C)(C)CC3=O)s1.
What is the InChIKey of 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The InChIKey is ZRTUUDMQPZUJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31).
What are the key properties of 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-5,7',7'-trimethyl-1'-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is sourced from PubChem (CID 4920216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).