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

C16H11ClF3N3O2S — CID 103596001

IUPACethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N
InChIInChI=1S/C16H11ClF3N3O2S/c1-2-25-15(24)13-11(21)9-3-7(5-23-14(9)26-13)12-10(17)4-8(6-22-12)16(18,19)20/h3-6H,2,21H2,1H3
InChIKeyUIPSCNOOSBNSJE-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.79
Rot. Bonds3

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

ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 103596001) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID103596001
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Nameethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N
InChIInChI=1S/C16H11ClF3N3O2S/c1-2-25-15(24)13-11(21)9-3-7(5-23-14(9)26-13)12-10(17)4-8(6-22-12)16(18,19)20/h3-6H,2,21H2,1H3
InChIKeyUIPSCNOOSBNSJE-UHFFFAOYSA-N
XLogP4.79
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate (CID 103596001) is ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2ncc(-c3ncc(C(F)(F)F)cc3Cl)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UIPSCNOOSBNSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c1-2-25-15(24)13-11(21)9-3-7(5-23-14(9)26-13)12-10(17)4-8(6-22-12)16(18,19)20/h3-6H,2,21H2,1H3.
What are the key properties of ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 401.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 103596001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).