2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile

C22H17N5OS — CID 1005762

IUPAC2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C12C(=O)N(CCc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N5OS/c23-12-16-19(25)29-20(26)17(13-24)22(16)15-8-4-5-9-18(15)27(21(22)28)11-10-14-6-2-1-3-7-14/h1-9H,10-11,25-26H2
InChIKeyXOZSJWTYRBIEGD-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.65
Rot. Bonds3

About 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile

2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile (PubChem CID 1005762) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile.

Molecular Properties

Compound Name2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile
PubChem CID1005762
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C12C(=O)N(CCc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N5OS/c23-12-16-19(25)29-20(26)17(13-24)22(16)15-8-4-5-9-18(15)27(21(22)28)11-10-14-6-2-1-3-7-14/h1-9H,10-11,25-26H2
InChIKeyXOZSJWTYRBIEGD-UHFFFAOYSA-N
XLogP2.65
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile?
The IUPAC name of 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile (CID 1005762) is 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile.
What is the SMILES notation for 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile?
The canonical SMILES for 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C12C(=O)N(CCc1ccccc1)c1ccccc12.
What is the InChIKey of 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile?
The InChIKey is XOZSJWTYRBIEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c23-12-16-19(25)29-20(26)17(13-24)22(16)15-8-4-5-9-18(15)27(21(22)28)11-10-14-6-2-1-3-7-14/h1-9H,10-11,25-26H2.
What are the key properties of 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile?
2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile has a molecular weight of 399.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile is sourced from PubChem (CID 1005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).