methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate

C15H9ClF3N3O2S — CID 1483351

IUPACmethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N
InChIInChI=1S/C15H9ClF3N3O2S/c1-24-14(23)12-10(20)8-2-6(4-22-13(8)25-12)11-9(16)3-7(5-21-11)15(17,18)19/h2-5H,20H2,1H3
InChIKeyMKNAIHQAWZKTBC-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.40
Rot. Bonds2

About methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 1483351) has the molecular formula C15H9ClF3N3O2S and a molecular weight of 387.77 g/mol. Its IUPAC name is methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID1483351
Molecular FormulaC15H9ClF3N3O2S
Molecular Weight387.77 g/mol
Exact Mass387.01
IUPAC Namemethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N
InChIInChI=1S/C15H9ClF3N3O2S/c1-24-14(23)12-10(20)8-2-6(4-22-13(8)25-12)11-9(16)3-7(5-21-11)15(17,18)19/h2-5H,20H2,1H3
InChIKeyMKNAIHQAWZKTBC-UHFFFAOYSA-N
XLogP4.40
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate (CID 1483351) is methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N.
What is the InChIKey of methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is MKNAIHQAWZKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2S/c1-24-14(23)12-10(20)8-2-6(4-22-13(8)25-12)11-9(16)3-7(5-21-11)15(17,18)19/h2-5H,20H2,1H3.
What are the key properties of methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 387.77 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 1483351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).