diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate

C36H32N2O8S2 — CID 102149888

IUPACdiethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCC)nc(C(=O)OCC)c5)s4)cc3)s2)cc(C(=O)OCC)n1
InChIInChI=1S/C36H32N2O8S2/c1-5-43-33(39)25-17-23(18-26(37-25)34(40)44-6-2)31-15-13-29(47-31)21-9-11-22(12-10-21)30-14-16-32(48-30)24-19-27(35(41)45-7-3)38-28(20-24)36(42)46-8-4/h9-20H,5-8H2,1-4H3
InChIKeyKTXZPHQFLCUWLQ-UHFFFAOYSA-N
MW684.79 g/mol
LogP7.97
Rot. Bonds12

About diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate

diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate (PubChem CID 102149888) has the molecular formula C36H32N2O8S2 and a molecular weight of 684.79 g/mol. Its IUPAC name is diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
PubChem CID102149888
Molecular FormulaC36H32N2O8S2
Molecular Weight684.79 g/mol
Exact Mass684.16
IUPAC Namediethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCC)nc(C(=O)OCC)c5)s4)cc3)s2)cc(C(=O)OCC)n1
InChIInChI=1S/C36H32N2O8S2/c1-5-43-33(39)25-17-23(18-26(37-25)34(40)44-6-2)31-15-13-29(47-31)21-9-11-22(12-10-21)30-14-16-32(48-30)24-19-27(35(41)45-7-3)38-28(20-24)36(42)46-8-4/h9-20H,5-8H2,1-4H3
InChIKeyKTXZPHQFLCUWLQ-UHFFFAOYSA-N
XLogP7.97
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate (CID 102149888) is diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(C(=O)OCC)nc(C(=O)OCC)c5)s4)cc3)s2)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate?
The InChIKey is KTXZPHQFLCUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O8S2/c1-5-43-33(39)25-17-23(18-26(37-25)34(40)44-6-2)31-15-13-29(47-31)21-9-11-22(12-10-21)30-14-16-32(48-30)24-19-27(35(41)45-7-3)38-28(20-24)36(42)46-8-4/h9-20H,5-8H2,1-4H3.
What are the key properties of diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate?
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate has a molecular weight of 684.79 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 102149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).