7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one

C24H28FNO3S — CID 170335434

IUPAC7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCn1cc(-c2cc(C(C)(C)O)ccc2OC2CCC(C)(F)CC2)c2sccc2c1=O
InChIInChI=1S/C24H28FNO3S/c1-23(2,28)15-5-6-20(29-16-7-10-24(3,25)11-8-16)18(13-15)19-14-26(4)22(27)17-9-12-30-21(17)19/h5-6,9,12-14,16,28H,7-8,10-11H2,1-4H3
InChIKeyQDVAARYPLYFBJP-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.54
Rot. Bonds4

About 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one

7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 170335434) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID170335434
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCn1cc(-c2cc(C(C)(C)O)ccc2OC2CCC(C)(F)CC2)c2sccc2c1=O
InChIInChI=1S/C24H28FNO3S/c1-23(2,28)15-5-6-20(29-16-7-10-24(3,25)11-8-16)18(13-15)19-14-26(4)22(27)17-9-12-30-21(17)19/h5-6,9,12-14,16,28H,7-8,10-11H2,1-4H3
InChIKeyQDVAARYPLYFBJP-UHFFFAOYSA-N
XLogP5.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one (CID 170335434) is 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one is Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CCC(C)(F)CC2)c2sccc2c1=O.
What is the InChIKey of 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is QDVAARYPLYFBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-23(2,28)15-5-6-20(29-16-7-10-24(3,25)11-8-16)18(13-15)19-14-26(4)22(27)17-9-12-30-21(17)19/h5-6,9,12-14,16,28H,7-8,10-11H2,1-4H3.
What are the key properties of 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one?
7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 429.56 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 170335434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).