methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate

C22H19NO2S — CID 140977956

IUPACmethyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccs1
InChIInChI=1S/C22H19NO2S/c1-25-22(24)21(17-9-3-2-4-10-17)23-18-11-6-5-8-16(18)13-14-19(23)20-12-7-15-26-20/h2-15,19,21H,1H3/t19-,21+/m1/s1
InChIKeyLFBFGCJVRHXFLK-CTNGQTDRSA-N
MW361.47 g/mol
LogP5.24
Rot. Bonds4

About methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate

methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate (PubChem CID 140977956) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate
PubChem CID140977956
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Namemethyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccs1
InChIInChI=1S/C22H19NO2S/c1-25-22(24)21(17-9-3-2-4-10-17)23-18-11-6-5-8-16(18)13-14-19(23)20-12-7-15-26-20/h2-15,19,21H,1H3/t19-,21+/m1/s1
InChIKeyLFBFGCJVRHXFLK-CTNGQTDRSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate (CID 140977956) is methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate is COC(=O)[C@H](c1ccccc1)N1c2ccccc2C=C[C@@H]1c1cccs1.
What is the InChIKey of methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate?
The InChIKey is LFBFGCJVRHXFLK-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-25-22(24)21(17-9-3-2-4-10-17)23-18-11-6-5-8-16(18)13-14-19(23)20-12-7-15-26-20/h2-15,19,21H,1H3/t19-,21+/m1/s1.
What are the key properties of methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate?
methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate has a molecular weight of 361.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-2-[(2R)-2-thiophen-2-yl-2H-quinolin-1-yl]acetate is sourced from PubChem (CID 140977956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).