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

C24H22F3NO5S — CID 45279930

IUPAC5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(OC(F)(F)F)cc4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22F3NO5S/c1-23(2,30)13-32-18-9-6-16(11-19(18)31-3)28-12-15-10-20(34-21(15)22(28)29)14-4-7-17(8-5-14)33-24(25,26)27/h4-11,30H,12-13H2,1-3H3
InChIKeyJZTHBSBMUVOFPZ-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.63
Rot. Bonds7

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

5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45279930) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45279930
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(OC(F)(F)F)cc4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22F3NO5S/c1-23(2,30)13-32-18-9-6-16(11-19(18)31-3)28-12-15-10-20(34-21(15)22(28)29)14-4-7-17(8-5-14)33-24(25,26)27/h4-11,30H,12-13H2,1-3H3
InChIKeyJZTHBSBMUVOFPZ-UHFFFAOYSA-N
XLogP5.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-Methoxyphenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 44416336
2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
CID 10321945
2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-[1]benzothiolo[2,3-c]pyrrol-1-one
CID 10390089
5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44532957
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 25163248
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-thiophen-2-ylacetamide
CID 162661949
6-[3-Methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5-dihydrothieno[2,3-c]pyridin-7-one
CID 24803250
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45279931
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate;hydrochloride
CID 45280047
[1-[[4-[2-(4-chlorophenyl)-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] 2-aminoacetate
CID 45280048
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 45280436
N-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570323

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45279930) is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(OC(F)(F)F)cc4)sc3C2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is JZTHBSBMUVOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-23(2,30)13-32-18-9-6-16(11-19(18)31-3)28-12-15-10-20(34-21(15)22(28)29)14-4-7-17(8-5-14)33-24(25,26)27/h4-11,30H,12-13H2,1-3H3.
What are the key properties of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 493.50 g/mol, XLogP of 5.63, 7 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-[4-(trifluoromethoxy)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45279930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).