(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate

C22H15NO5S — CID 2799007

IUPAC(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C22H15NO5S/c1-26-22(25)19-18(15-10-5-6-12-17(15)29-19)28-21(24)16-11-7-13-23-20(16)27-14-8-3-2-4-9-14/h2-13H,1H3
InChIKeyRPHXOZJXMHWOMD-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.09
Rot. Bonds5

About (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate

(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate (PubChem CID 2799007) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate
PubChem CID2799007
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC Name(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1OC(=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C22H15NO5S/c1-26-22(25)19-18(15-10-5-6-12-17(15)29-19)28-21(24)16-11-7-13-23-20(16)27-14-8-3-2-4-9-14/h2-13H,1H3
InChIKeyRPHXOZJXMHWOMD-UHFFFAOYSA-N
XLogP5.09
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate?
The IUPAC name of (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate (CID 2799007) is (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate.
What is the SMILES notation for (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate?
The canonical SMILES for (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate is COC(=O)c1sc2ccccc2c1OC(=O)c1cccnc1Oc1ccccc1.
What is the InChIKey of (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate?
The InChIKey is RPHXOZJXMHWOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5S/c1-26-22(25)19-18(15-10-5-6-12-17(15)29-19)28-21(24)16-11-7-13-23-20(16)27-14-8-3-2-4-9-14/h2-13H,1H3.
What are the key properties of (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate?
(2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 2799007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).