2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C18H11N5O3S2 — CID 153332736

IUPAC2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESCOc1cc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc(OC)c1OC
InChIInChI=1S/C18H11N5O3S2/c1-24-13-4-9(5-14(25-2)15(13)26-3)10(6-19)18-27-16-17(28-18)23-12(8-21)11(7-20)22-16/h4-5H,1-3H3
InChIKeyHCFZGNZCDJQZMA-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.34
Rot. Bonds4

About 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 153332736) has the molecular formula C18H11N5O3S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID153332736
Molecular FormulaC18H11N5O3S2
Molecular Weight409.45 g/mol
Exact Mass409.03
IUPAC Name2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESCOc1cc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc(OC)c1OC
InChIInChI=1S/C18H11N5O3S2/c1-24-13-4-9(5-14(25-2)15(13)26-3)10(6-19)18-27-16-17(28-18)23-12(8-21)11(7-20)22-16/h4-5H,1-3H3
InChIKeyHCFZGNZCDJQZMA-UHFFFAOYSA-N
XLogP3.34
TPSA124.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332666
2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332735
2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 139371287
2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 139370780
2-[(6-chloropyridazin-3-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332683
5,6,7-trimethoxyisoquinoline-1-carbonitrile
CID 13311471
(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
CID 153332693
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2873155
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
6-amino-3-methoxypyridine-2-carbonitrile
CID 118607484
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 153332736) is 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is COc1cc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc(OC)c1OC.
What is the InChIKey of 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is HCFZGNZCDJQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3S2/c1-24-13-4-9(5-14(25-2)15(13)26-3)10(6-19)18-27-16-17(28-18)23-12(8-21)11(7-20)22-16/h4-5H,1-3H3.
What are the key properties of 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 409.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(3,4,5-trimethoxyphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 153332736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).