3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione

C15H12N2O2S — CID 126728290

IUPAC3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione
SMILESCNc1c(-c2ccc(-c3ccnc(C)c3)s2)c(=O)c1=O
InChIInChI=1S/C15H12N2O2S/c1-8-7-9(5-6-17-8)10-3-4-11(20-10)12-13(16-2)15(19)14(12)18/h3-7,16H,1-2H3
InChIKeyQJNYXZOHCBNLNQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.42
Rot. Bonds3

About 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione

3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione (PubChem CID 126728290) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione
PubChem CID126728290
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione
SMILESCNc1c(-c2ccc(-c3ccnc(C)c3)s2)c(=O)c1=O
InChIInChI=1S/C15H12N2O2S/c1-8-7-9(5-6-17-8)10-3-4-11(20-10)12-13(16-2)15(19)14(12)18/h3-7,16H,1-2H3
InChIKeyQJNYXZOHCBNLNQ-UHFFFAOYSA-N
XLogP2.42
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]oxet-2-one
CID 137067669
3,4-dihydroxy-2-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-2-en-1-one
CID 137067691
2-(2-methyl-4-pyridinyl)-3,4-dioxocyclobuten-1-olate
CID 140692212
N-methyl-4-(2-methyl-4-pyridinyl)pyridin-2-amine
CID 130377079
N,N-bis(4-methylphenyl)-5-(2-methyl-4-pyridinyl)thiophen-2-amine
CID 146220860
4-(2,6-dimethylphenyl)-2-methylpyridine
CID 126725908
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide
CID 18181309
N-[[5-(2-methyl-4-pyridinyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 112755708
5-(2-methyl-4-pyridinyl)-N-(1-pyrazin-2-ylpiperidin-4-yl)thiophene-2-sulfonamide
CID 171910515
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
2-(2-methyl-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 66654677
2-chloro-4-[5-(4-methoxyphenyl)thiophen-2-yl]pyridine
CID 51353922

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione (CID 126728290) is 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione is CNc1c(-c2ccc(-c3ccnc(C)c3)s2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is QJNYXZOHCBNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-8-7-9(5-6-17-8)10-3-4-11(20-10)12-13(16-2)15(19)14(12)18/h3-7,16H,1-2H3.
What are the key properties of 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 284.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[5-(2-methyl-4-pyridinyl)thiophen-2-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126728290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).