N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide

C15H10N4O4S — CID 135958393

IUPACN-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-]
InChIInChI=1S/C15H10N4O4S/c1-23-9-4-5-10-11(7-9)18(21)12(8-16)14(19(10)22)17-15(20)13-3-2-6-24-13/h2-7H,1H3,(H,17,20)
InChIKeyZXZUWOQAZVXCHZ-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.30
Rot. Bonds3

About N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide

N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide (PubChem CID 135958393) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide
PubChem CID135958393
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC NameN-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-]
InChIInChI=1S/C15H10N4O4S/c1-23-9-4-5-10-11(7-9)18(21)12(8-16)14(19(10)22)17-15(20)13-3-2-6-24-13/h2-7H,1H3,(H,17,20)
InChIKeyZXZUWOQAZVXCHZ-UHFFFAOYSA-N
XLogP1.30
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-methoxy-2-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 2972176
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 5050382
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
(2S)-2-(3-methoxybenzoyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 98449846
N-[4-methoxy-2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 170458739
N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 78839112
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
CID 39768822
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
CID 1141365
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 24658002
N-[6-(3-methoxyanilino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113048189
1-(2,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 1496159

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide (CID 135958393) is N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide is COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-].
What is the InChIKey of N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide?
The InChIKey is ZXZUWOQAZVXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S/c1-23-9-4-5-10-11(7-9)18(21)12(8-16)14(19(10)22)17-15(20)13-3-2-6-24-13/h2-7H,1H3,(H,17,20).
What are the key properties of N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide?
N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide has a molecular weight of 342.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 135958393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).