ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate

C39H34O2S — CID 11124615

IUPACethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2s1
InChIInChI=1S/C39H34O2S/c1-6-41-39(40)33-23-32-34(28-15-7-24(2)8-16-28)35(29-17-9-25(3)10-18-29)36(30-19-11-26(4)12-20-30)37(38(32)42-33)31-21-13-27(5)14-22-31/h7-23H,6H2,1-5H3
InChIKeyAKXKWCYNFSJVPN-UHFFFAOYSA-N
MW566.77 g/mol
LogP10.98
Rot. Bonds6

About ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate

ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate (PubChem CID 11124615) has the molecular formula C39H34O2S and a molecular weight of 566.77 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
PubChem CID11124615
Molecular FormulaC39H34O2S
Molecular Weight566.77 g/mol
Exact Mass566.23
IUPAC Nameethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2s1
InChIInChI=1S/C39H34O2S/c1-6-41-39(40)33-23-32-34(28-15-7-24(2)8-16-28)35(29-17-9-25(3)10-18-29)36(30-19-11-26(4)12-20-30)37(38(32)42-33)31-21-13-27(5)14-22-31/h7-23H,6H2,1-5H3
InChIKeyAKXKWCYNFSJVPN-UHFFFAOYSA-N
XLogP10.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
CID 101190643
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 3-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062404
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 7-methylthieno[2,3-b]quinoline-2-carboxylate
CID 778240
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate (CID 11124615) is ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2s1.
What is the InChIKey of ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate?
The InChIKey is AKXKWCYNFSJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O2S/c1-6-41-39(40)33-23-32-34(28-15-7-24(2)8-16-28)35(29-17-9-25(3)10-18-29)36(30-19-11-26(4)12-20-30)37(38(32)42-33)31-21-13-27(5)14-22-31/h7-23H,6H2,1-5H3.
What are the key properties of ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate?
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate has a molecular weight of 566.77 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11124615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).