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

C35H45F3N2O2S — CID 145137223

IUPAC1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline
SMILESCC.CCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21.CNc1ccccc1
InChIInChI=1S/C26H30F3NO2S.C7H9N.C2H6/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;1-8-7-5-3-2-4-6-7;1-2/h11-12,14-17H,3-10,13H2,1-2H3;2-6,8H,1H3;1-2H3
InChIKeyKJTVHZVSSUZIOA-UHFFFAOYSA-N
MW614.82 g/mol
LogP11.25
Rot. Bonds10

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

1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline (PubChem CID 145137223) has the molecular formula C35H45F3N2O2S and a molecular weight of 614.82 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;ethane;N-methylaniline.

Molecular Properties

Compound Name1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline
PubChem CID145137223
Molecular FormulaC35H45F3N2O2S
Molecular Weight614.82 g/mol
Exact Mass614.32
IUPAC Name1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline
SMILESCC.CCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21.CNc1ccccc1
InChIInChI=1S/C26H30F3NO2S.C7H9N.C2H6/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;1-8-7-5-3-2-4-6-7;1-2/h11-12,14-17H,3-10,13H2,1-2H3;2-6,8H,1H3;1-2H3
InChIKeyKJTVHZVSSUZIOA-UHFFFAOYSA-N
XLogP11.25
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947850
4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789726
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789729
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-benzyl-N-[2-(4,5-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789744
N-[2-(3,4-diethoxyphenyl)ethyl]-2-ethyl-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 16010293
4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789738
4-benzyl-N-[2-(3,4-diethoxyphenyl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789730
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[[4-(difluoromethoxy)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947874
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(2-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46947858

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;ethane;N-methylaniline?
The IUPAC name of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline (CID 145137223) is 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline.
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;ethane;N-methylaniline?
The canonical SMILES for 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline is CC.CCCCn1c(-c2ccc(OC3CCCC3)cc2C(F)(F)F)cc2sc(C(=O)CCC)cc21.CNc1ccccc1.
What is the InChIKey of 1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline?
The InChIKey is KJTVHZVSSUZIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO2S.C7H9N.C2H6/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;1-8-7-5-3-2-4-6-7;1-2/h11-12,14-17H,3-10,13H2,1-2H3;2-6,8H,1H3;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;ethane;N-methylaniline?
1-[4-butyl-5-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrol-2-yl]butan-1-one;ethane;N-methylaniline has a molecular weight of 614.82 g/mol, XLogP of 11.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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;ethane;N-methylaniline is sourced from PubChem (CID 145137223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).