(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile

C22H17N5OS — CID 7236585

IUPAC(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@]2(C(=O)N(CCc3ccccc3)c3ccccc32)[C@@H]1C#N
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/h1-9,16,25H,10-11,26H2/b25-19-/t16-,22-/m1/s1
InChIKeyQMCRPYFBNZOXIL-VARKBFDGSA-N
MW399.48 g/mol
LogP3.07
Rot. Bonds3

About (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile

(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile (PubChem CID 7236585) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile
PubChem CID7236585
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile
SMILES[H]/N=C1\SC(N)=C(C#N)[C@]2(C(=O)N(CCc3ccccc3)c3ccccc32)[C@@H]1C#N
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/h1-9,16,25H,10-11,26H2/b25-19-/t16-,22-/m1/s1
InChIKeyQMCRPYFBNZOXIL-VARKBFDGSA-N
XLogP3.07
TPSA117.76 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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile
CID 1005762
(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068901
(3R)-1-(2-phenylethyl)spiro[indole-3,2'-oxane]-2,4'-dione
CID 135305792
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 53447587
(3R)-3-hydroxy-3-(2-oxo-3-phenylpropyl)-1-(2-phenylethyl)indol-2-one
CID 7280973
2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 91962311
(3R,3'S)-2'-imino-1'-[2-(4-methoxyphenyl)ethyl]-2-oxospiro[1H-indole-3,4'-5,6,7,8-tetrahydro-3H-quinoline]-3'-carbonitrile
CID 98882099
3-(2-oxospiro[indole-3,2'-oxirane]-1-yl)propanenitrile
CID 134968069
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2928474
(3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1162524
(3R)-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1162526
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile?
The IUPAC name of (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile (CID 7236585) is (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile?
The canonical SMILES for (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile is [H]/N=C1\SC(N)=C(C#N)[C@]2(C(=O)N(CCc3ccccc3)c3ccccc32)[C@@H]1C#N.
What is the InChIKey of (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile?
The InChIKey is QMCRPYFBNZOXIL-VARKBFDGSA-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/h1-9,16,25H,10-11,26H2/b25-19-/t16-,22-/m1/s1.
What are the key properties of (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile?
(3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile has a molecular weight of 399.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-amino-2-imino-2'-oxo-1'-(2-phenylethyl)spiro[3H-thiopyran-4,3'-indole]-3,5-dicarbonitrile is sourced from PubChem (CID 7236585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).