4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one

C21H17NO2S — CID 50916672

IUPAC4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCc1cccc(COc2c(-c3cccs3)c(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C21H17NO2S/c1-14-6-4-7-15(12-14)13-24-20-16-8-2-3-9-17(16)22-21(23)19(20)18-10-5-11-25-18/h2-12H,13H2,1H3,(H,22,23)
InChIKeyZXVZVHFXBLYDIL-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.14
Rot. Bonds4

About 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one

4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50916672) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50916672
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one
SMILESCc1cccc(COc2c(-c3cccs3)c(=O)[nH]c3ccccc23)c1
InChIInChI=1S/C21H17NO2S/c1-14-6-4-7-15(12-14)13-24-20-16-8-2-3-9-17(16)22-21(23)19(20)18-10-5-11-25-18/h2-12H,13H2,1H3,(H,22,23)
InChIKeyZXVZVHFXBLYDIL-UHFFFAOYSA-N
XLogP5.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one (CID 50916672) is 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one is Cc1cccc(COc2c(-c3cccs3)c(=O)[nH]c3ccccc23)c1.
What is the InChIKey of 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is ZXVZVHFXBLYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-14-6-4-7-15(12-14)13-24-20-16-8-2-3-9-17(16)22-21(23)19(20)18-10-5-11-25-18/h2-12H,13H2,1H3,(H,22,23).
What are the key properties of 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one?
4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 347.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methoxy]-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50916672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).