2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C26H31ClN2O3S2 — CID 70174117

About 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174117) has the molecular formula C26H31ClN2O3S2 and a molecular weight of 519.13 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174117
• Molecular Formula: C26H31ClN2O3S2
• Molecular Weight: 519.13 g/mol
• Exact Mass: 518.15
• IUPAC Name: 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4sccc4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C26H31ClN2O3S2/c1-32-21-5-6-24-22(16-21)19(7-10-28-24)4-2-3-18-8-11-29(17-20(18)15-25(30)31)12-14-34-26-23(27)9-13-33-26/h5-7,9-10,13,16,18,20H,2-4,8,11-12,14-15,17H2,1H3,(H,30,31)/t18-,20+/m1/s1
• InChIKey: MKYQEUKYWAEUOY-QUCCMNQESA-N
• XLogP: 6.49
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.13
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174117) is 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCSc4sccc4Cl)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is MKYQEUKYWAEUOY-QUCCMNQESA-N. The full InChI is InChI=1S/C26H31ClN2O3S2/c1-32-21-5-6-24-22(16-21)19(7-10-28-24)4-2-3-18-8-11-29(17-20(18)15-25(30)31)12-14-34-26-23(27)9-13-33-26/h5-7,9-10,13,16,18,20H,2-4,8,11-12,14-15,17H2,1H3,(H,30,31)/t18-,20+/m1/s1.

What are the key properties of 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 519.13 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[2-(3-chlorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).