2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide

C21H18N4O3S — CID 155561229

IUPAC2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide
SMILES[2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-12-23-9-15(10-24-12)28-11-16-7-18-20(29-16)17(8-19(25-18)21(22)26)13-3-5-14(27-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,26)/i2D3
InChIKeyZPTCDLHDLQDUPO-BMSJAHLVSA-N
MW409.49 g/mol
LogP3.75
Rot. Bonds7

About 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide

2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155561229) has the molecular formula C21H18N4O3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155561229
Molecular FormulaC21H18N4O3S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide
SMILES[2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1
InChIInChI=1S/C21H18N4O3S/c1-12-23-9-15(10-24-12)28-11-16-7-18-20(29-16)17(8-19(25-18)21(22)26)13-3-5-14(27-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,26)/i2D3
InChIKeyZPTCDLHDLQDUPO-BMSJAHLVSA-N
XLogP3.75
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide (CID 155561229) is 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide is [2H]C([2H])([2H])Oc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1.
What is the InChIKey of 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is ZPTCDLHDLQDUPO-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-23-9-15(10-24-12)28-11-16-7-18-20(29-16)17(8-19(25-18)21(22)26)13-3-5-14(27-2)6-4-13/h3-10H,11H2,1-2H3,(H2,22,26)/i2D3.
What are the key properties of 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide?
2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).