methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate

C18H14N2O3S — CID 50994345

IUPACmethyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccc(OC)cc3)cnc2c1N
InChIInChI=1S/C18H14N2O3S/c1-22-13-7-5-11(6-8-13)3-4-12-9-14-16(20-10-12)15(19)17(24-14)18(21)23-2/h5-10H,19H2,1-2H3
InChIKeyBRPBXMJVXBKUMW-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.07
Rot. Bonds2

About methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate

methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50994345) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID50994345
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Namemethyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccc(OC)cc3)cnc2c1N
InChIInChI=1S/C18H14N2O3S/c1-22-13-7-5-11(6-8-13)3-4-12-9-14-16(20-10-12)15(19)17(24-14)18(21)23-2/h5-10H,19H2,1-2H3
InChIKeyBRPBXMJVXBKUMW-UHFFFAOYSA-N
XLogP3.07
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate (CID 50994345) is methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(C#Cc3ccc(OC)cc3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is BRPBXMJVXBKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-22-13-7-5-11(6-8-13)3-4-12-9-14-16(20-10-12)15(19)17(24-14)18(21)23-2/h5-10H,19H2,1-2H3.
What are the key properties of methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50994345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).