6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

C26H26N2O2S — CID 50917411

IUPAC6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCc1cccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCC4CCNCC4)c3c2)c1
InChIInChI=1S/C26H26N2O2S/c1-17-4-2-5-19(14-17)20-7-8-22-21(15-20)25(30-16-18-9-11-27-12-10-18)24(26(29)28-22)23-6-3-13-31-23/h2-8,13-15,18,27H,9-12,16H2,1H3,(H,28,29)
InChIKeyHBOFWEYSNHBIDY-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.61
Rot. Bonds5

About 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50917411) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50917411
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCc1cccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCC4CCNCC4)c3c2)c1
InChIInChI=1S/C26H26N2O2S/c1-17-4-2-5-19(14-17)20-7-8-22-21(15-20)25(30-16-18-9-11-27-12-10-18)24(26(29)28-22)23-6-3-13-31-23/h2-8,13-15,18,27H,9-12,16H2,1H3,(H,28,29)
InChIKeyHBOFWEYSNHBIDY-UHFFFAOYSA-N
XLogP5.61
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (CID 50917411) is 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is Cc1cccc(-c2ccc3[nH]c(=O)c(-c4cccs4)c(OCC4CCNCC4)c3c2)c1.
What is the InChIKey of 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is HBOFWEYSNHBIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17-4-2-5-19(14-17)20-7-8-22-21(15-20)25(30-16-18-9-11-27-12-10-18)24(26(29)28-22)23-6-3-13-31-23/h2-8,13-15,18,27H,9-12,16H2,1H3,(H,28,29).
What are the key properties of 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 430.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-4-(piperidin-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50917411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).