ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate

C30H25N3O5S — CID 145055171

IUPACethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(-c4ccc(-c5ccc(C)o5)s4)ccn3)n2)c1
InChIInChI=1S/C30H25N3O5S/c1-4-36-29(34)20-11-13-32-23(15-20)25-17-21(30(35)37-5-2)16-24(33-25)22-14-19(10-12-31-22)27-8-9-28(39-27)26-7-6-18(3)38-26/h6-17H,4-5H2,1-3H3
InChIKeyWLWBQPRTYDBOAO-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.86
Rot. Bonds8

About ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 145055171) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID145055171
Molecular FormulaC30H25N3O5S
Molecular Weight539.61 g/mol
Exact Mass539.15
IUPAC Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(-c4ccc(-c5ccc(C)o5)s4)ccn3)n2)c1
InChIInChI=1S/C30H25N3O5S/c1-4-36-29(34)20-11-13-32-23(15-20)25-17-21(30(35)37-5-2)16-24(33-25)22-14-19(10-12-31-22)27-8-9-28(39-27)26-7-6-18(3)38-26/h6-17H,4-5H2,1-3H3
InChIKeyWLWBQPRTYDBOAO-UHFFFAOYSA-N
XLogP6.86
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate (CID 145055171) is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)cc(-c3cc(-c4ccc(-c5ccc(C)o5)s4)ccn3)n2)c1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is WLWBQPRTYDBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-4-36-29(34)20-11-13-32-23(15-20)25-17-21(30(35)37-5-2)16-24(33-25)22-14-19(10-12-31-22)27-8-9-28(39-27)26-7-6-18(3)38-26/h6-17H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate?
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[5-(5-methylfuran-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 145055171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).