(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile

C17H15N3OS — CID 7057581

IUPAC(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile
SMILESN#C[C@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2
InChIInChI=1S/C17H15N3OS/c18-9-11-10-5-1-2-6-12(10)17(20-15(11)22)13-7-3-4-8-14(13)19-16(17)21/h3-4,7-8,11H,1-2,5-6H2,(H,19,21)(H,20,22)/t11-,17+/m1/s1
InChIKeyVUVKZDBJXNEBRR-DIFFPNOSSA-N
MW309.39 g/mol
LogP2.77
Rot. Bonds

About (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile

(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile (PubChem CID 7057581) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile.

Molecular Properties

Compound Name(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile
PubChem CID7057581
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile
SMILESN#C[C@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2
InChIInChI=1S/C17H15N3OS/c18-9-11-10-5-1-2-6-12(10)17(20-15(11)22)13-7-3-4-8-14(13)19-16(17)21/h3-4,7-8,11H,1-2,5-6H2,(H,19,21)(H,20,22)/t11-,17+/m1/s1
InChIKeyVUVKZDBJXNEBRR-DIFFPNOSSA-N
XLogP2.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile?
The IUPAC name of (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile (CID 7057581) is (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile.
What is the SMILES notation for (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile?
The canonical SMILES for (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile is N#C[C@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2.
What is the InChIKey of (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile?
The InChIKey is VUVKZDBJXNEBRR-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H15N3OS/c18-9-11-10-5-1-2-6-12(10)17(20-15(11)22)13-7-3-4-8-14(13)19-16(17)21/h3-4,7-8,11H,1-2,5-6H2,(H,19,21)(H,20,22)/t11-,17+/m1/s1.
What are the key properties of (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile?
(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile has a molecular weight of 309.39 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile is sourced from PubChem (CID 7057581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).