(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate

C22H16FNO4S — CID 18207275

IUPAC(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H16FNO4S/c1-2-27-22(26)20-14(19-15(23)7-5-9-18(19)29-20)12-28-21(25)17-11-10-13-6-3-4-8-16(13)24-17/h3-11H,2,12H2,1H3
InChIKeyMPUYDTPZDMCEOM-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.12
Rot. Bonds5

About (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate (PubChem CID 18207275) has the molecular formula C22H16FNO4S and a molecular weight of 409.44 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate
PubChem CID18207275
Molecular FormulaC22H16FNO4S
Molecular Weight409.44 g/mol
Exact Mass409.08
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H16FNO4S/c1-2-27-22(26)20-14(19-15(23)7-5-9-18(19)29-20)12-28-21(25)17-11-10-13-6-3-4-8-16(13)24-17/h3-11H,2,12H2,1H3
InChIKeyMPUYDTPZDMCEOM-UHFFFAOYSA-N
XLogP5.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate (CID 18207275) is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate?
The InChIKey is MPUYDTPZDMCEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO4S/c1-2-27-22(26)20-14(19-15(23)7-5-9-18(19)29-20)12-28-21(25)17-11-10-13-6-3-4-8-16(13)24-17/h3-11H,2,12H2,1H3.
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate?
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl quinoline-2-carboxylate is sourced from PubChem (CID 18207275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).