(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate

C17H7N5O3S2 — CID 153332693

IUPAC(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
SMILESCOc1cccc(OC(=O)C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)c1
InChIInChI=1S/C17H7N5O3S2/c1-24-9-3-2-4-10(5-9)25-16(23)11(6-18)17-26-14-15(27-17)22-13(8-20)12(7-19)21-14/h2-5H,1H3
InChIKeyDAFYFXKEZALSLL-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.77
Rot. Bonds3

About (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate

(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate (PubChem CID 153332693) has the molecular formula C17H7N5O3S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate.

Molecular Properties

Compound Name(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
PubChem CID153332693
Molecular FormulaC17H7N5O3S2
Molecular Weight393.41 g/mol
Exact Mass393.00
IUPAC Name(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
SMILESCOc1cccc(OC(=O)C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)c1
InChIInChI=1S/C17H7N5O3S2/c1-24-9-3-2-4-10(5-9)25-16(23)11(6-18)17-26-14-15(27-17)22-13(8-20)12(7-19)21-14/h2-5H,1H3
InChIKeyDAFYFXKEZALSLL-UHFFFAOYSA-N
XLogP2.77
TPSA132.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate
CID 153332734
2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
CID 153332666
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
1-(5-cyano-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 90603698
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
CID 172849383
CID 172849383
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The IUPAC name of (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate (CID 153332693) is (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate.
What is the SMILES notation for (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The canonical SMILES for (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate is COc1cccc(OC(=O)C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)c1.
What is the InChIKey of (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
The InChIKey is DAFYFXKEZALSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7N5O3S2/c1-24-9-3-2-4-10(5-9)25-16(23)11(6-18)17-26-14-15(27-17)22-13(8-20)12(7-19)21-14/h2-5H,1H3.
What are the key properties of (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate?
(3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate has a molecular weight of 393.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)acetate is sourced from PubChem (CID 153332693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).