2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

C26H29FN2O4S2 — CID 21113302

IUPAC2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CCSc4cc(F)cs4)CC3CC(=O)O)c2c1
InChIInChI=1S/C26H29FN2O4S2/c1-33-20-3-4-23-22(14-20)21(6-8-28-23)24(30)5-2-17-7-9-29(15-18(17)12-25(31)32)10-11-34-26-13-19(27)16-35-26/h3-4,6,8,13-14,16-18H,2,5,7,9-12,15H2,1H3,(H,31,32)
InChIKeyFGENWIBQHXDVEF-UHFFFAOYSA-N
MW516.66 g/mol
LogP5.61
Rot. Bonds11

About 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid

2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (PubChem CID 21113302) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
PubChem CID21113302
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Name2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc(C(=O)CCC3CCN(CCSc4cc(F)cs4)CC3CC(=O)O)c2c1
InChIInChI=1S/C26H29FN2O4S2/c1-33-20-3-4-23-22(14-20)21(6-8-28-23)24(30)5-2-17-7-9-29(15-18(17)12-25(31)32)10-11-34-26-13-19(27)16-35-26/h3-4,6,8,13-14,16-18H,2,5,7,9-12,15H2,1H3,(H,31,32)
InChIKeyFGENWIBQHXDVEF-UHFFFAOYSA-N
XLogP5.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid (CID 21113302) is 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(=O)CCC3CCN(CCSc4cc(F)cs4)CC3CC(=O)O)c2c1.
What is the InChIKey of 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
The InChIKey is FGENWIBQHXDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-33-20-3-4-23-22(14-20)21(6-8-28-23)24(30)5-2-17-7-9-29(15-18(17)12-25(31)32)10-11-34-26-13-19(27)16-35-26/h3-4,6,8,13-14,16-18H,2,5,7,9-12,15H2,1H3,(H,31,32).
What are the key properties of 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid?
2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid has a molecular weight of 516.66 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21113302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).