5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole

C23H21F3N2S2 — CID 143069362

IUPAC5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole
SMILESC=C(C)Cc1cc2sccc2n1CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C23H21F3N2S2/c1-14(2)12-18-13-21-19(9-11-29-21)28(18)10-8-20-15(3)27-22(30-20)16-4-6-17(7-5-16)23(24,25)26/h4-7,9,11,13H,1,8,10,12H2,2-3H3
InChIKeyFBHRJHMYJVQILW-UHFFFAOYSA-N
MW446.56 g/mol
LogP7.51
Rot. Bonds6

About 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole

5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole (PubChem CID 143069362) has the molecular formula C23H21F3N2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole.

Molecular Properties

Compound Name5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole
PubChem CID143069362
Molecular FormulaC23H21F3N2S2
Molecular Weight446.56 g/mol
Exact Mass446.11
IUPAC Name5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole
SMILESC=C(C)Cc1cc2sccc2n1CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C23H21F3N2S2/c1-14(2)12-18-13-21-19(9-11-29-21)28(18)10-8-20-15(3)27-22(30-20)16-4-6-17(7-5-16)23(24,25)26/h4-7,9,11,13H,1,8,10,12H2,2-3H3
InChIKeyFBHRJHMYJVQILW-UHFFFAOYSA-N
XLogP7.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-2-methyl-benzo[4,5]thieno[3,2-d]thiazol-1-ium
CID 16187054
1-Ethyl-2-methylbenzo[b]thiopheno[3,2-d]1,3-thiazole
CID 840704
4-[(4-Fluorophenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-b]pyrrole
CID 6488235
4-Octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole
CID 11033644
1-(2-Ethyl-5-ethylthio-3-thienyl)-2-[5-(2-benzothiazolyl)-2-methyl-3-thienyl]hexafluorocyclopentene
CID 12174736
2-(2-Benzothiazolyl)-5-methyl-3-trifluoromethyl-thieno[3,2-b]thiophene
CID 15535105
6-Fluoro-1-methyl-[1,3]thiazolo[3,2-a]indole
CID 146165677
1-Ethyl-6-fluoro-[1,3]thiazolo[3,2-a]indole
CID 146165678
6-Fluoro-1-propyl-[1,3]thiazolo[3,2-a]indole
CID 146165790
2-Thiophen-2-yl-4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazole
CID 4787398
4-(2-ethylhexyl)-4H-dithieno[3,2-b:2',3'-d]pyrrole
CID 68210177
9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole?
The IUPAC name of 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole (CID 143069362) is 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole.
What is the SMILES notation for 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole?
The canonical SMILES for 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole is C=C(C)Cc1cc2sccc2n1CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole?
The InChIKey is FBHRJHMYJVQILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2S2/c1-14(2)12-18-13-21-19(9-11-29-21)28(18)10-8-20-15(3)27-22(30-20)16-4-6-17(7-5-16)23(24,25)26/h4-7,9,11,13H,1,8,10,12H2,2-3H3.
What are the key properties of 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole?
5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole has a molecular weight of 446.56 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enyl)-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]thieno[3,2-b]pyrrole is sourced from PubChem (CID 143069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).