(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate

C13H10N2O2S — CID 2726030

IUPAC(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
SMILESCc1cc(C)c(C#N)c(OC(=O)c2cccs2)n1
InChIInChI=1S/C13H10N2O2S/c1-8-6-9(2)15-12(10(8)7-14)17-13(16)11-4-3-5-18-11/h3-6H,1-2H3
InChIKeyTYXXJJNOLRBMFS-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.85
Rot. Bonds2

About (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate

(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate (PubChem CID 2726030) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
PubChem CID2726030
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
SMILESCc1cc(C)c(C#N)c(OC(=O)c2cccs2)n1
InChIInChI=1S/C13H10N2O2S/c1-8-6-9(2)15-12(10(8)7-14)17-13(16)11-4-3-5-18-11/h3-6H,1-2H3
InChIKeyTYXXJJNOLRBMFS-UHFFFAOYSA-N
XLogP2.85
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate?
The IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate (CID 2726030) is (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate.
What is the SMILES notation for (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate?
The canonical SMILES for (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate is Cc1cc(C)c(C#N)c(OC(=O)c2cccs2)n1.
What is the InChIKey of (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate?
The InChIKey is TYXXJJNOLRBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-8-6-9(2)15-12(10(8)7-14)17-13(16)11-4-3-5-18-11/h3-6H,1-2H3.
What are the key properties of (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate?
(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate is sourced from PubChem (CID 2726030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).