(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile

C26H17N3O3S2 — CID 56964997

IUPAC(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2cccs2)CC2=C(C(=O)C[C@@H](c3cccs3)O2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H17N3O3S2/c27-13-25(14-28)16(21-7-3-9-33-21)11-20-23(18(30)12-19(32-20)22-8-4-10-34-22)26(25)15-5-1-2-6-17(15)29-24(26)31/h1-10,16,19H,11-12H2,(H,29,31)/t16-,19+,26-/m1/s1
InChIKeyXMJRMQHFFPSLNS-ROGNIZAZSA-N
MW483.57 g/mol
LogP5.21
Rot. Bonds2

About (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile

(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile (PubChem CID 56964997) has the molecular formula C26H17N3O3S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile.

Molecular Properties

Compound Name(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
PubChem CID56964997
Molecular FormulaC26H17N3O3S2
Molecular Weight483.57 g/mol
Exact Mass483.07
IUPAC Name(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2cccs2)CC2=C(C(=O)C[C@@H](c3cccs3)O2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H17N3O3S2/c27-13-25(14-28)16(21-7-3-9-33-21)11-20-23(18(30)12-19(32-20)22-8-4-10-34-22)26(25)15-5-1-2-6-17(15)29-24(26)31/h1-10,16,19H,11-12H2,(H,29,31)/t16-,19+,26-/m1/s1
InChIKeyXMJRMQHFFPSLNS-ROGNIZAZSA-N
XLogP5.21
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile with MolForge

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Related Compounds

(2'S,3R,7'R)-2,4'-dioxo-2',7'-diphenylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
CID 56964667
(2'S,3R,7'R)-2',7'-bis(4-methoxyphenyl)-2,4'-dioxospiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile
CID 56964882
2-oxo-5-thiophen-2-yloxolane-3-carbonitrile
CID 82125687
3-thiophen-2-yl-3,4-dihydroisochromen-1-one
CID 2752697
CID 7096564
CID 7096564
(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260743
(3S,3'S,8'S)-3'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-5,6,7,8-tetrahydro-3H-pyrrolizine]-1',1'-dicarbonitrile
CID 101474693
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(3R)-3-phenylsulfanyl-3-(thiophen-2-ylmethyl)-1H-indol-2-one
CID 139040231
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
(3S,4'S)-2-oxo-2',4'-diphenylspiro[1H-indole-3,6'-4,7-dihydro-1-benzofuran]-5',5'-dicarbonitrile
CID 102142441
(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7228414

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The IUPAC name of (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile (CID 56964997) is (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile.
What is the SMILES notation for (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The canonical SMILES for (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile is N#CC1(C#N)[C@@H](c2cccs2)CC2=C(C(=O)C[C@@H](c3cccs3)O2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
The InChIKey is XMJRMQHFFPSLNS-ROGNIZAZSA-N. The full InChI is InChI=1S/C26H17N3O3S2/c27-13-25(14-28)16(21-7-3-9-33-21)11-20-23(18(30)12-19(32-20)22-8-4-10-34-22)26(25)15-5-1-2-6-17(15)29-24(26)31/h1-10,16,19H,11-12H2,(H,29,31)/t16-,19+,26-/m1/s1.
What are the key properties of (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile?
(2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile has a molecular weight of 483.57 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,7'S)-2,4'-dioxo-2',7'-dithiophen-2-ylspiro[1H-indole-3,5'-2,3,7,8-tetrahydrochromene]-6',6'-dicarbonitrile is sourced from PubChem (CID 56964997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).