ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate

C59H66N4O6S — CID 88988406

IUPACethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCC(C)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3sc(-c4ccc(-c5cc(C(=O)OCC)cc(-c6cc(CC)ccn6)n5)nc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C59H66N4O6S/c1-7-12-14-40(6)38-68-49-25-21-47(22-26-49)63(48-23-27-50(28-24-48)69-39-42(10-4)15-13-8-2)46-19-16-43(17-20-46)57-55-56(67-33-32-66-55)58(70-57)44-18-29-51(61-37-44)53-35-45(59(64)65-11-5)36-54(62-53)52-34-41(9-3)30-31-60-52/h16-31,34-37,40,42H,7-15,32-33,38-39H2,1-6H3
InChIKeyIGTHISVYUMAHRY-UHFFFAOYSA-N
MW959.27 g/mol
LogP15.38
Rot. Bonds23

About ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate

ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 88988406) has the molecular formula C59H66N4O6S and a molecular weight of 959.27 g/mol. Its IUPAC name is ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID88988406
Molecular FormulaC59H66N4O6S
Molecular Weight959.27 g/mol
Exact Mass958.47
IUPAC Nameethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCC(C)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3sc(-c4ccc(-c5cc(C(=O)OCC)cc(-c6cc(CC)ccn6)n5)nc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C59H66N4O6S/c1-7-12-14-40(6)38-68-49-25-21-47(22-26-49)63(48-23-27-50(28-24-48)69-39-42(10-4)15-13-8-2)46-19-16-43(17-20-46)57-55-56(67-33-32-66-55)58(70-57)44-18-29-51(61-37-44)53-35-45(59(64)65-11-5)36-54(62-53)52-34-41(9-3)30-31-60-52/h16-31,34-37,40,42H,7-15,32-33,38-39H2,1-6H3
InChIKeyIGTHISVYUMAHRY-UHFFFAOYSA-N
XLogP15.38
TPSA105.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.27
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate (CID 88988406) is ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate is CCCCC(C)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3sc(-c4ccc(-c5cc(C(=O)OCC)cc(-c6cc(CC)ccn6)n5)nc4)c4c3OCCO4)cc2)cc1.
What is the InChIKey of ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is IGTHISVYUMAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N4O6S/c1-7-12-14-40(6)38-68-49-25-21-47(22-26-49)63(48-23-27-50(28-24-48)69-39-42(10-4)15-13-8-2)46-19-16-43(17-20-46)57-55-56(67-33-32-66-55)58(70-57)44-18-29-51(61-37-44)53-35-45(59(64)65-11-5)36-54(62-53)52-34-41(9-3)30-31-60-52/h16-31,34-37,40,42H,7-15,32-33,38-39H2,1-6H3.
What are the key properties of ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate?
ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 959.27 g/mol, XLogP of 15.38, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[7-[4-[N-[4-(2-ethylhexoxy)phenyl]-4-(2-methylhexoxy)anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 88988406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).