3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

C35H34F3NOS — CID 165167941

IUPAC3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12
InChIInChI=1S/C35H34F3NOS/c1-20-24-16-17-39-28(26-18-23-10-8-9-11-25(23)27-29(26)40-34(6,7)33(27,4)5)31(24)41-30(20)22-14-12-21(13-15-22)19-32(2,3)35(36,37)38/h8-18H,19H2,1-7H3
InChIKeyVWKODDYHTKTFST-UHFFFAOYSA-N
MW573.72 g/mol
LogP10.67
Rot. Bonds4

About 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine

3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 165167941) has the molecular formula C35H34F3NOS and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID165167941
Molecular FormulaC35H34F3NOS
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC Name3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12
InChIInChI=1S/C35H34F3NOS/c1-20-24-16-17-39-28(26-18-23-10-8-9-11-25(23)27-29(26)40-34(6,7)33(27,4)5)31(24)41-30(20)22-14-12-21(13-15-22)19-32(2,3)35(36,37)38/h8-18H,19H2,1-7H3
InChIKeyVWKODDYHTKTFST-UHFFFAOYSA-N
XLogP10.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine with MolForge

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Related Compounds

3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
CID 158094792
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,14,18,19-Tetramethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-8-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,6,9,12,14,16(20),17-nonaene
CID 166053451
CID 169025643
CID 169025643
1-(7,8-Difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 169033811
7-(7-Fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
CID 169033843
7-[7-Fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium
CID 169033870
7-(7-Fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
CID 169033887
1-[7-Fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 169033912
7-[7-Fluoro-2-methyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3-methyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridine
CID 170219880
7-(7-Fluoro-2,8-dimethyldibenzofuran-4-yl)-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine
CID 170219928

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 165167941) is 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3cc4ccccc4c4c3OC(C)(C)C4(C)C)nccc12.
What is the InChIKey of 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is VWKODDYHTKTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NOS/c1-20-24-16-17-39-28(26-18-23-10-8-9-11-25(23)27-29(26)40-34(6,7)33(27,4)5)31(24)41-30(20)22-14-12-21(13-15-22)19-32(2,3)35(36,37)38/h8-18H,19H2,1-7H3.
What are the key properties of 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 573.72 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 165167941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).