methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

C19H19N3O4S — CID 1006899

IUPACmethyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCOCc1cc(C)nc2sc(C(=O)Nc3ccc(C(=O)OC)cc3)c(N)c12
InChIInChI=1S/C19H19N3O4S/c1-10-8-12(9-25-2)14-15(20)16(27-18(14)21-10)17(23)22-13-6-4-11(5-7-13)19(24)26-3/h4-8H,9,20H2,1-3H3,(H,22,23)
InChIKeyFOZZZZBBYIHFTL-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate

methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (PubChem CID 1006899) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
PubChem CID1006899
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate
SMILESCOCc1cc(C)nc2sc(C(=O)Nc3ccc(C(=O)OC)cc3)c(N)c12
InChIInChI=1S/C19H19N3O4S/c1-10-8-12(9-25-2)14-15(20)16(27-18(14)21-10)17(23)22-13-6-4-11(5-7-13)19(24)26-3/h4-8H,9,20H2,1-3H3,(H,22,23)
InChIKeyFOZZZZBBYIHFTL-UHFFFAOYSA-N
XLogP3.37
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate (CID 1006899) is methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is COCc1cc(C)nc2sc(C(=O)Nc3ccc(C(=O)OC)cc3)c(N)c12.
What is the InChIKey of methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is FOZZZZBBYIHFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10-8-12(9-25-2)14-15(20)16(27-18(14)21-10)17(23)22-13-6-4-11(5-7-13)19(24)26-3/h4-8H,9,20H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate?
methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 385.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1006899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).