methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate

C10H5ClF3NO3S — CID 146453186

IUPACmethyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)c(Cl)c(=O)[nH]c12
InChIInChI=1S/C10H5ClF3NO3S/c1-18-9(17)3-2-19-7-4(10(12,13)14)5(11)8(16)15-6(3)7/h2H,1H3,(H,15,16)
InChIKeyNOXXKDIDUBYETN-UHFFFAOYSA-N
MW311.67 g/mol
LogP3.05
Rot. Bonds1

About methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate

methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 146453186) has the molecular formula C10H5ClF3NO3S and a molecular weight of 311.67 g/mol. Its IUPAC name is methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
PubChem CID146453186
Molecular FormulaC10H5ClF3NO3S
Molecular Weight311.67 g/mol
Exact Mass310.96
IUPAC Namemethyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)c(Cl)c(=O)[nH]c12
InChIInChI=1S/C10H5ClF3NO3S/c1-18-9(17)3-2-19-7-4(10(12,13)14)5(11)8(16)15-6(3)7/h2H,1H3,(H,15,16)
InChIKeyNOXXKDIDUBYETN-UHFFFAOYSA-N
XLogP3.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate (CID 146453186) is methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)c(Cl)c(=O)[nH]c12.
What is the InChIKey of methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is NOXXKDIDUBYETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3S/c1-18-9(17)3-2-19-7-4(10(12,13)14)5(11)8(16)15-6(3)7/h2H,1H3,(H,15,16).
What are the key properties of methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate?
methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 311.67 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-oxo-7-(trifluoromethyl)-4H-thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 146453186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).