4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile

C40H32N10O2S2 — CID 139234623

IUPAC4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile
SMILESN#CC1=C(N)N(CCN2C(N)=C(C#N)C3(S/C2=N\Cc2ccccc2)C(=O)Nc2ccccc23)/C(=N/Cc2ccccc2)SC12C(=O)Nc1ccccc12
InChIInChI=1S/C40H32N10O2S2/c41-21-29-33(43)49(37(45-23-25-11-3-1-4-12-25)53-39(29)27-15-7-9-17-31(27)47-35(39)51)19-20-50-34(44)30(22-42)40(28-16-8-10-18-32(28)48-36(40)52)54-38(50)46-24-26-13-5-2-6-14-26/h1-18H,19-20,23-24,43-44H2,(H,47,51)(H,48,52)/b45-37-,46-38-
InChIKeyMPBRIHULKQADHT-IKEJWENHSA-N
MW748.90 g/mol
LogP5.28
Rot. Bonds7

About 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile

4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile (PubChem CID 139234623) has the molecular formula C40H32N10O2S2 and a molecular weight of 748.90 g/mol. Its IUPAC name is 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile
PubChem CID139234623
Molecular FormulaC40H32N10O2S2
Molecular Weight748.90 g/mol
Exact Mass748.22
IUPAC Name4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile
SMILESN#CC1=C(N)N(CCN2C(N)=C(C#N)C3(S/C2=N\Cc2ccccc2)C(=O)Nc2ccccc23)/C(=N/Cc2ccccc2)SC12C(=O)Nc1ccccc12
InChIInChI=1S/C40H32N10O2S2/c41-21-29-33(43)49(37(45-23-25-11-3-1-4-12-25)53-39(29)27-15-7-9-17-31(27)47-35(39)51)19-20-50-34(44)30(22-42)40(28-16-8-10-18-32(28)48-36(40)52)54-38(50)46-24-26-13-5-2-6-14-26/h1-18H,19-20,23-24,43-44H2,(H,47,51)(H,48,52)/b45-37-,46-38-
InChIKeyMPBRIHULKQADHT-IKEJWENHSA-N
XLogP5.28
TPSA189.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile with MolForge

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Related Compounds

2',6'-diamino-2-oxo-1-(2-phenylethyl)spiro[indole-3,4'-thiopyran]-3',5'-dicarbonitrile
CID 1005762
2'-amino-1'-benzyl-6'-(benzylamino)-5-methyl-5'-nitro-2-oxospiro[1H-indole-3,4'-pyridine]-3'-carbonitrile
CID 127025340
(3S)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7H-furo[3,4-b]pyridine]-3'-carbonitrile
CID 7305443
(3R)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 7305118
6'-amino-2-oxo-3'-pyridin-4-ylspiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 78213704
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
5',6'-diphenylspiro[1H-indole-3,2'-imidazo[2,1-b][1,3]thiazole]-2,3'-dione
CID 102552150
(3S)-5',6'-diphenylspiro[1H-indole-3,2'-imidazo[2,1-b][1,3]thiazole]-2,3'-dione
CID 100816888
(3S)-6'-amino-2-oxo-3'-phenylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1036077
2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile
CID 122206263

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile?
The IUPAC name of 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile (CID 139234623) is 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile.
What is the SMILES notation for 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile?
The canonical SMILES for 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile is N#CC1=C(N)N(CCN2C(N)=C(C#N)C3(S/C2=N\Cc2ccccc2)C(=O)Nc2ccccc23)/C(=N/Cc2ccccc2)SC12C(=O)Nc1ccccc12.
What is the InChIKey of 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile?
The InChIKey is MPBRIHULKQADHT-IKEJWENHSA-N. The full InChI is InChI=1S/C40H32N10O2S2/c41-21-29-33(43)49(37(45-23-25-11-3-1-4-12-25)53-39(29)27-15-7-9-17-31(27)47-35(39)51)19-20-50-34(44)30(22-42)40(28-16-8-10-18-32(28)48-36(40)52)54-38(50)46-24-26-13-5-2-6-14-26/h1-18H,19-20,23-24,43-44H2,(H,47,51)(H,48,52)/b45-37-,46-38-.
What are the key properties of 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile?
4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile has a molecular weight of 748.90 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(4-amino-2-benzylimino-5-cyano-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-3-yl)ethyl]-2-benzylimino-2'-oxospiro[1,3-thiazine-6,3'-1H-indole]-5-carbonitrile is sourced from PubChem (CID 139234623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).