2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C21H18F3NO2S — CID 57094378

IUPAC2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCOc1ccc(-c2cc3c(s2)CCNC3c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO2S/c1-26-15-6-2-13(3-7-15)19-12-17-18(28-19)10-11-25-20(17)14-4-8-16(9-5-14)27-21(22,23)24/h2-9,12,20,25H,10-11H2,1H3
InChIKeyYTAAXNIAFVWJIC-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.56
Rot. Bonds4

About 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (PubChem CID 57094378) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
PubChem CID57094378
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESCOc1ccc(-c2cc3c(s2)CCNC3c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO2S/c1-26-15-6-2-13(3-7-15)19-12-17-18(28-19)10-11-25-20(17)14-4-8-16(9-5-14)27-21(22,23)24/h2-9,12,20,25H,10-11H2,1H3
InChIKeyYTAAXNIAFVWJIC-UHFFFAOYSA-N
XLogP5.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine with MolForge

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Related Compounds

2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 11681177
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 142787059
6-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazinane
CID 66224206
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
5-(4-methoxyphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 58915298
3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
CID 59898297
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
5-[5-(4-methoxyphenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),10-dien-10-yl]pyridin-2-amine
CID 90684350
1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 131988987
(2R)-2-[2-methoxy-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 171196183
2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-6-ol
CID 146526475

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The IUPAC name of 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (CID 57094378) is 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is COc1ccc(-c2cc3c(s2)CCNC3c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The InChIKey is YTAAXNIAFVWJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-26-15-6-2-13(3-7-15)19-12-17-18(28-19)10-11-25-20(17)14-4-8-16(9-5-14)27-21(22,23)24/h2-9,12,20,25H,10-11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine has a molecular weight of 405.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 57094378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).