11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione

C30H22N2O4S2 — CID 88841009

IUPAC11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
SMILESO=C1C2=Cc3ccccc3C(C(=O)N1C1CCC(N3C(=O)C4=Cc5ccccc5C(C3=O)C4=S)CC1)C2=S
InChIInChI=1S/C30H22N2O4S2/c33-27-21-13-15-5-1-3-7-19(15)23(25(21)37)29(35)31(27)17-9-11-18(12-10-17)32-28(34)22-14-16-6-2-4-8-20(16)24(26(22)38)30(32)36/h1-8,13-14,17-18,23-24H,9-12H2
InChIKeyVIWWHDXSMHIOOG-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.14
Rot. Bonds2

About 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione

11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione (PubChem CID 88841009) has the molecular formula C30H22N2O4S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
PubChem CID88841009
Molecular FormulaC30H22N2O4S2
Molecular Weight538.65 g/mol
Exact Mass538.10
IUPAC Name11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
SMILESO=C1C2=Cc3ccccc3C(C(=O)N1C1CCC(N3C(=O)C4=Cc5ccccc5C(C3=O)C4=S)CC1)C2=S
InChIInChI=1S/C30H22N2O4S2/c33-27-21-13-15-5-1-3-7-19(15)23(25(21)37)29(35)31(27)17-9-11-18(12-10-17)32-28(34)22-14-16-6-2-4-8-20(16)24(26(22)38)30(32)36/h1-8,13-14,17-18,23-24H,9-12H2
InChIKeyVIWWHDXSMHIOOG-UHFFFAOYSA-N
XLogP4.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
CID 88840798
(3S,11bR)-3,6-diphenyl-1,2,3,11b-tetrahydropyrrolo[2,1-a][2]benzazepin-5-one
CID 11268172
2-cyclodecylisoindole-1,3-dione
CID 123786237
3-methylidene-2-(4-oxocyclohexyl)isoindol-1-one
CID 79672188
O-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl] ethanethioate
CID 131739540
4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carbaldehyde
CID 173386618
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
phenyl 2-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]cyclohexanecarbonyl]oxybenzoate
CID 98279040
2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
CID 87664820
2-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]isoindole-1,3-dione
CID 140931544

Frequently Asked Questions

What is the IUPAC name of 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione (CID 88841009) is 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione is O=C1C2=Cc3ccccc3C(C(=O)N1C1CCC(N3C(=O)C4=Cc5ccccc5C(C3=O)C4=S)CC1)C2=S.
What is the InChIKey of 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The InChIKey is VIWWHDXSMHIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4S2/c33-27-21-13-15-5-1-3-7-19(15)23(25(21)37)29(35)31(27)17-9-11-18(12-10-17)32-28(34)22-14-16-6-2-4-8-20(16)24(26(22)38)30(32)36/h1-8,13-14,17-18,23-24H,9-12H2.
What are the key properties of 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione has a molecular weight of 538.65 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)cyclohexyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione is sourced from PubChem (CID 88841009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).