4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide

C26H20FN3O2S — CID 122431404

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4cnccc4s3)ccc12
InChIInChI=1S/C26H20FN3O2S/c1-2-32-24-13-22(16-3-6-19(27)7-4-16)30-23-12-17(5-8-21(23)24)26(31)29-15-20-11-18-14-28-10-9-25(18)33-20/h3-14H,2,15H2,1H3,(H,29,31)
InChIKeyLEXJPMDVTRKNKB-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.98
Rot. Bonds6

About 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide

4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide (PubChem CID 122431404) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide
PubChem CID122431404
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4cnccc4s3)ccc12
InChIInChI=1S/C26H20FN3O2S/c1-2-32-24-13-22(16-3-6-19(27)7-4-16)30-23-12-17(5-8-21(23)24)26(31)29-15-20-11-18-14-28-10-9-25(18)33-20/h3-14H,2,15H2,1H3,(H,29,31)
InChIKeyLEXJPMDVTRKNKB-UHFFFAOYSA-N
XLogP5.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide (CID 122431404) is 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4cnccc4s3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide?
The InChIKey is LEXJPMDVTRKNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c1-2-32-24-13-22(16-3-6-19(27)7-4-16)30-23-12-17(5-8-21(23)24)26(31)29-15-20-11-18-14-28-10-9-25(18)33-20/h3-14H,2,15H2,1H3,(H,29,31).
What are the key properties of 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluorophenyl)-N-(thieno[3,2-c]pyridin-2-ylmethyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).