pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C21H17N3O4S — CID 55414172

IUPACpyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCc4ccccn4)c(=O)c3s2)cc1
InChIInChI=1S/C21H17N3O4S/c1-27-16-7-5-14(6-8-16)18-10-17-20(29-18)21(26)24(13-23-17)11-19(25)28-12-15-4-2-3-9-22-15/h2-10,13H,11-12H2,1H3
InChIKeyRDGFSWQMUMGKKH-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.27
Rot. Bonds6

About pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 55414172) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID55414172
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namepyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCc4ccccn4)c(=O)c3s2)cc1
InChIInChI=1S/C21H17N3O4S/c1-27-16-7-5-14(6-8-16)18-10-17-20(29-18)21(26)24(13-23-17)11-19(25)28-12-15-4-2-3-9-22-15/h2-10,13H,11-12H2,1H3
InChIKeyRDGFSWQMUMGKKH-UHFFFAOYSA-N
XLogP3.27
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 55414172) is pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is COc1ccc(-c2cc3ncn(CC(=O)OCc4ccccn4)c(=O)c3s2)cc1.
What is the InChIKey of pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is RDGFSWQMUMGKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-16-7-5-14(6-8-16)18-10-17-20(29-18)21(26)24(13-23-17)11-19(25)28-12-15-4-2-3-9-22-15/h2-10,13H,11-12H2,1H3.
What are the key properties of pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 407.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 55414172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).