ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate

C21H20N2O4S — CID 15996345

IUPACethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1
InChIInChI=1S/C21H20N2O4S/c1-3-27-21(26)14-7-6-8-15(11-14)22-19(24)13-28-18-12-20(25)23(2)17-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyRMBXNRXXZFGTMX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.45
Rot. Bonds6

About ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate

ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate (PubChem CID 15996345) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate
PubChem CID15996345
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1
InChIInChI=1S/C21H20N2O4S/c1-3-27-21(26)14-7-6-8-15(11-14)22-19(24)13-28-18-12-20(25)23(2)17-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyRMBXNRXXZFGTMX-UHFFFAOYSA-N
XLogP3.45
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate (CID 15996345) is ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1.
What is the InChIKey of ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is RMBXNRXXZFGTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-27-21(26)14-7-6-8-15(11-14)22-19(24)13-28-18-12-20(25)23(2)17-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 15996345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).