1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile

C24H15F3N2O2S — CID 155457870

IUPAC1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile
SMILESCn1cc(-c2cc(C3(C#N)CC3)ccc2Oc2c(F)cc(F)cc2F)c2sccc2c1=O
InChIInChI=1S/C24H15F3N2O2S/c1-29-11-17(22-15(23(29)30)4-7-32-22)16-8-13(24(12-28)5-6-24)2-3-20(16)31-21-18(26)9-14(25)10-19(21)27/h2-4,7-11H,5-6H2,1H3
InChIKeyQTSPXOVMTBARGT-UHFFFAOYSA-N
MW452.46 g/mol
LogP6.03
Rot. Bonds4

About 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile

1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile (PubChem CID 155457870) has the molecular formula C24H15F3N2O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile
PubChem CID155457870
Molecular FormulaC24H15F3N2O2S
Molecular Weight452.46 g/mol
Exact Mass452.08
IUPAC Name1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile
SMILESCn1cc(-c2cc(C3(C#N)CC3)ccc2Oc2c(F)cc(F)cc2F)c2sccc2c1=O
InChIInChI=1S/C24H15F3N2O2S/c1-29-11-17(22-15(23(29)30)4-7-32-22)16-8-13(24(12-28)5-6-24)2-3-20(16)31-21-18(26)9-14(25)10-19(21)27/h2-4,7-11H,5-6H2,1H3
InChIKeyQTSPXOVMTBARGT-UHFFFAOYSA-N
XLogP6.03
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(2,4-difluorophenoxy)-5-(2-fluoropropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155457710
7-[2-[(3,5-difluoro-4-pyridinyl)oxy]-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155457566
7-[2-(2,4-difluorophenoxy)-5-(2-isocyanopropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155760446
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
7-[2-(4-fluoro-4-methylcyclohexyl)oxy-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 170335434
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155458390
N-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(4-methylphenoxy)phenyl]ethanesulfonamide
CID 170335458
1-[[4-(2,4-difluorophenoxy)-3-(1-iodo-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenyl]sulfinimidoyl]cyclopropane-1-carbonitrile
CID 135227118
1-(3-chloro-4-fluorophenyl)cyclopropane-1-carbonitrile
CID 67179206
N-[4-(2,4-difluorophenoxy)-3-[2-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457548
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
7-[5-amino-2-(2,4-difluorophenoxy)-3-fluorophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
CID 134512273

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile (CID 155457870) is 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile is Cn1cc(-c2cc(C3(C#N)CC3)ccc2Oc2c(F)cc(F)cc2F)c2sccc2c1=O.
What is the InChIKey of 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is QTSPXOVMTBARGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O2S/c1-29-11-17(22-15(23(29)30)4-7-32-22)16-8-13(24(12-28)5-6-24)2-3-20(16)31-21-18(26)9-14(25)10-19(21)27/h2-4,7-11H,5-6H2,1H3.
What are the key properties of 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile?
1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 452.46 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155457870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).