1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one

C26H30F3NO2S — CID 145137128

IUPAC1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one
SMILESCCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21
InChIInChI=1S/C26H30F3NO2S/c1-3-5-13-30-21(15-24-22(30)16-25(33-24)23(31)8-4-2)19-12-11-18(14-20(19)26(27,28)29)32-17-9-6-7-10-17/h11-12,14-17H,3-10,13H2,1-2H3
InChIKeyRTZMNYUCYDFMDR-UHFFFAOYSA-N
MW477.59 g/mol
LogP8.49
Rot. Bonds9

About 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one

1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one (PubChem CID 145137128) has the molecular formula C26H30F3NO2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one
PubChem CID145137128
Molecular FormulaC26H30F3NO2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one
SMILESCCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21
InChIInChI=1S/C26H30F3NO2S/c1-3-5-13-30-21(15-24-22(30)16-25(33-24)23(31)8-4-2)19-12-11-18(14-20(19)26(27,28)29)32-17-9-6-7-10-17/h11-12,14-17H,3-10,13H2,1-2H3
InChIKeyRTZMNYUCYDFMDR-UHFFFAOYSA-N
XLogP8.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(3-methoxybenzyl)-2-methyl-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 16011402
Ethyl 4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 127038028
4-[2-(1,2-Dimethyl-5-methoxy-1H-indole-3-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methylthiophene-2-carbaldehyde
CID 72793432
Methyl 2-ethyl-4-(3-methoxybenzyl)-4H-thieno[3,2-B]pyrrole-5-carboxylate
CID 45106326
[4-Methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
CID 66869923
[6-[2-[Ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone
CID 70805550
4-Butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454179
6-Cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454183
5-[4-Hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454229
4-(2-Hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454236
5-[4-Hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454265
5-[4-Methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454348

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one?
The IUPAC name of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one (CID 145137128) is 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one.
What is the SMILES notation for 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one?
The canonical SMILES for 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one is CCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21.
What is the InChIKey of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one?
The InChIKey is RTZMNYUCYDFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO2S/c1-3-5-13-30-21(15-24-22(30)16-25(33-24)23(31)8-4-2)19-12-11-18(14-20(19)26(27,28)29)32-17-9-6-7-10-17/h11-12,14-17H,3-10,13H2,1-2H3.
What are the key properties of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one?
1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one has a molecular weight of 477.59 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one is sourced from PubChem (CID 145137128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).