5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C24H14N4O6S4 — CID 59449067

IUPAC5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C2C(=O)NC(=O)C(C#N)=C2C)S4)C(=O)NC1=O
InChIInChI=1S/C24H14N4O6S4/c1-7-9(6-25)19(29)27-20(30)10(7)23-35-15-13(33-4)17-18(14(34-5)16(15)36-23)38-24(37-17)11-8(2)12(26-3)22(32)28-21(11)31/h1-2,4-5H3,(H,27,29,30)(H,28,31,32)/b23-10-,24-11-
InChIKeyWKTQHJFSKSFNNX-LXBWIMAGSA-N
MW582.67 g/mol
LogP3.87
Rot. Bonds2

About 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 59449067) has the molecular formula C24H14N4O6S4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID59449067
Molecular FormulaC24H14N4O6S4
Molecular Weight582.67 g/mol
Exact Mass581.98
IUPAC Name5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)C(=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C2C(=O)NC(=O)C(C#N)=C2C)S4)C(=O)NC1=O
InChIInChI=1S/C24H14N4O6S4/c1-7-9(6-25)19(29)27-20(30)10(7)23-35-15-13(33-4)17-18(14(34-5)16(15)36-23)38-24(37-17)11-8(2)12(26-3)22(32)28-21(11)31/h1-2,4-5H3,(H,27,29,30)(H,28,31,32)/b23-10-,24-11-
InChIKeyWKTQHJFSKSFNNX-LXBWIMAGSA-N
XLogP3.87
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 59449067) is 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]C1=C(C)C(=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C2C(=O)NC(=O)C(C#N)=C2C)S4)C(=O)NC1=O.
What is the InChIKey of 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is WKTQHJFSKSFNNX-LXBWIMAGSA-N. The full InChI is InChI=1S/C24H14N4O6S4/c1-7-9(6-25)19(29)27-20(30)10(7)23-35-15-13(33-4)17-18(14(34-5)16(15)36-23)38-24(37-17)11-8(2)12(26-3)22(32)28-21(11)31/h1-2,4-5H3,(H,27,29,30)(H,28,31,32)/b23-10-,24-11-.
What are the key properties of 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 582.67 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-isocyano-4-methyl-2,6-dioxo-3-pyridinylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 59449067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).