5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one

C22H22N2O4S — CID 45279933

IUPAC5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccccn4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H22N2O4S/c1-22(2,26)13-28-17-8-7-15(11-18(17)27-3)24-12-14-10-19(29-20(14)21(24)25)16-6-4-5-9-23-16/h4-11,26H,12-13H2,1-3H3
InChIKeyARWKRQXTQZIBKU-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.13
Rot. Bonds6

About 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one

5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45279933) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45279933
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccccn4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H22N2O4S/c1-22(2,26)13-28-17-8-7-15(11-18(17)27-3)24-12-14-10-19(29-20(14)21(24)25)16-6-4-5-9-23-16/h4-11,26H,12-13H2,1-3H3
InChIKeyARWKRQXTQZIBKU-UHFFFAOYSA-N
XLogP4.13
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one (CID 45279933) is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccccn4)sc3C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is ARWKRQXTQZIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-22(2,26)13-28-17-8-7-15(11-18(17)27-3)24-12-14-10-19(29-20(14)21(24)25)16-6-4-5-9-23-16/h4-11,26H,12-13H2,1-3H3.
What are the key properties of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one?
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 410.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-pyridin-2-yl-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45279933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).