tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate

C26H28N2O5S — CID 121286762

IUPACtert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
SMILESCOc1ccccc1CCc1cn(CC(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C26H28N2O5S/c1-16-21-23(34-22(16)24-27-12-13-32-24)18(11-10-17-8-6-7-9-19(17)31-5)14-28(25(21)30)15-20(29)33-26(2,3)4/h6-9,12-14H,10-11,15H2,1-5H3
InChIKeyPLBWWQPZYHGDKF-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate

tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate (PubChem CID 121286762) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
PubChem CID121286762
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nametert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
SMILESCOc1ccccc1CCc1cn(CC(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc12
InChIInChI=1S/C26H28N2O5S/c1-16-21-23(34-22(16)24-27-12-13-32-24)18(11-10-17-8-6-7-9-19(17)31-5)14-28(25(21)30)15-20(29)33-26(2,3)4/h6-9,12-14H,10-11,15H2,1-5H3
InChIKeyPLBWWQPZYHGDKF-UHFFFAOYSA-N
XLogP5.16
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate (CID 121286762) is tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate is COc1ccccc1CCc1cn(CC(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc12.
What is the InChIKey of tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The InChIKey is PLBWWQPZYHGDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16-21-23(34-22(16)24-27-12-13-32-24)18(11-10-17-8-6-7-9-19(17)31-5)14-28(25(21)30)15-20(29)33-26(2,3)4/h6-9,12-14H,10-11,15H2,1-5H3.
What are the key properties of tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate has a molecular weight of 480.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate is sourced from PubChem (CID 121286762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).