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

C24H22F3NO4S — CID 45279931

IUPAC5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(C(F)(F)F)cc4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22F3NO4S/c1-23(2,30)13-32-18-9-8-17(11-19(18)31-3)28-12-15-10-20(33-21(15)22(28)29)14-4-6-16(7-5-14)24(25,26)27/h4-11,30H,12-13H2,1-3H3
InChIKeyFQKMEAYQMPVUNZ-UHFFFAOYSA-N
MW477.50 g/mol
LogP5.75
Rot. Bonds6

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

5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45279931) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45279931
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(C(F)(F)F)cc4)sc3C2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22F3NO4S/c1-23(2,30)13-32-18-9-8-17(11-19(18)31-3)28-12-15-10-20(33-21(15)22(28)29)14-4-6-16(7-5-14)24(25,26)27/h4-11,30H,12-13H2,1-3H3
InChIKeyFQKMEAYQMPVUNZ-UHFFFAOYSA-N
XLogP5.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45279931) is 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(C(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-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is FQKMEAYQMPVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-23(2,30)13-32-18-9-8-17(11-19(18)31-3)28-12-15-10-20(33-21(15)22(28)29)14-4-6-16(7-5-14)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-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 477.50 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45279931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).