methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate

C24H26F3NO3S — CID 145137127

IUPACmethyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)OC)cc21
InChIInChI=1S/C24H26F3NO3S/c1-3-4-11-28-19(13-21-20(28)14-22(32-21)23(29)30-2)17-10-9-16(12-18(17)24(25,26)27)31-15-7-5-6-8-15/h9-10,12-15H,3-8,11H2,1-2H3
InChIKeyGKTLBUWESSUWIE-UHFFFAOYSA-N
MW465.54 g/mol
LogP7.30
Rot. Bonds7

About methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate

methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate (PubChem CID 145137127) has the molecular formula C24H26F3NO3S and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate
PubChem CID145137127
Molecular FormulaC24H26F3NO3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Namemethyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate
SMILESCCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)OC)cc21
InChIInChI=1S/C24H26F3NO3S/c1-3-4-11-28-19(13-21-20(28)14-22(32-21)23(29)30-2)17-10-9-16(12-18(17)24(25,26)27)31-15-7-5-6-8-15/h9-10,12-15H,3-8,11H2,1-2H3
InChIKeyGKTLBUWESSUWIE-UHFFFAOYSA-N
XLogP7.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-[1-Methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
CID 24751506
3-[1-Ethyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]indol-2-yl]propanoic acid
CID 24751922
4-(Carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031723
4-(Carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 69225335
[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate (CID 145137127) is methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate is CCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate?
The InChIKey is GKTLBUWESSUWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3S/c1-3-4-11-28-19(13-21-20(28)14-22(32-21)23(29)30-2)17-10-9-16(12-18(17)24(25,26)27)31-15-7-5-6-8-15/h9-10,12-15H,3-8,11H2,1-2H3.
What are the key properties of methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate?
methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylate is sourced from PubChem (CID 145137127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).