[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate

C20H20N2O3S — CID 18100278

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OC(C)C(=O)NCc1cccs1
InChIInChI=1S/C20H20N2O3S/c1-12-16-8-4-5-9-17(16)22-13(2)18(12)20(24)25-14(3)19(23)21-11-15-7-6-10-26-15/h4-10,14H,11H2,1-3H3,(H,21,23)
InChIKeyTXIAYXDFRMUNOM-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.77
Rot. Bonds5

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate (PubChem CID 18100278) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
PubChem CID18100278
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
SMILESCc1nc2ccccc2c(C)c1C(=O)OC(C)C(=O)NCc1cccs1
InChIInChI=1S/C20H20N2O3S/c1-12-16-8-4-5-9-17(16)22-13(2)18(12)20(24)25-14(3)19(23)21-11-15-7-6-10-26-15/h4-10,14H,11H2,1-3H3,(H,21,23)
InChIKeyTXIAYXDFRMUNOM-UHFFFAOYSA-N
XLogP3.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18122595
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,6-dimethylquinoline-4-carboxylate
CID 18091686
3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
CID 18276143
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 46658984
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825300
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 55426792
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate (CID 18100278) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate is Cc1nc2ccccc2c(C)c1C(=O)OC(C)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
The InChIKey is TXIAYXDFRMUNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12-16-8-4-5-9-17(16)22-13(2)18(12)20(24)25-14(3)19(23)21-11-15-7-6-10-26-15/h4-10,14H,11H2,1-3H3,(H,21,23).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 18100278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).