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

C21H18N4O3S — CID 155538001

IUPAC7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
SMILESCOc1ccc(-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)
InChIKeyZPTCDLHDLQDUPO-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.75
Rot. Bonds6

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

7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155538001) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155538001
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
SMILESCOc1ccc(-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)
InChIKeyZPTCDLHDLQDUPO-UHFFFAOYSA-N
XLogP3.75
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide (CID 155538001) is 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is ZPTCDLHDLQDUPO-UHFFFAOYSA-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).
What are the key properties of 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155538001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).