4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide

C24H19FN4O2S — CID 122431384

IUPAC4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4[nH]ncc4s3)ccc12
InChIInChI=1S/C24H19FN4O2S/c1-2-31-22-11-19(14-3-6-16(25)7-4-14)28-20-9-15(5-8-18(20)22)24(30)26-12-17-10-21-23(32-17)13-27-29-21/h3-11,13H,2,12H2,1H3,(H,26,30)(H,27,29)
InChIKeyPWZHYHHXZPUMCN-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.31
Rot. Bonds6

About 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide

4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide (PubChem CID 122431384) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide
PubChem CID122431384
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4[nH]ncc4s3)ccc12
InChIInChI=1S/C24H19FN4O2S/c1-2-31-22-11-19(14-3-6-16(25)7-4-14)28-20-9-15(5-8-18(20)22)24(30)26-12-17-10-21-23(32-17)13-27-29-21/h3-11,13H,2,12H2,1H3,(H,26,30)(H,27,29)
InChIKeyPWZHYHHXZPUMCN-UHFFFAOYSA-N
XLogP5.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide (CID 122431384) is 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide is CCOc1cc(-c2ccc(F)cc2)nc2cc(C(=O)NCc3cc4[nH]ncc4s3)ccc12.
What is the InChIKey of 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide?
The InChIKey is PWZHYHHXZPUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-2-31-22-11-19(14-3-6-16(25)7-4-14)28-20-9-15(5-8-18(20)22)24(30)26-12-17-10-21-23(32-17)13-27-29-21/h3-11,13H,2,12H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide?
4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-fluorophenyl)-N-(1H-thieno[2,3-d]pyrazol-5-ylmethyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).