methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

C17H20N2O4S — CID 22424267

IUPACmethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCN(CC)C(=O)CSc1[nH]c2ccccc2c(=O)c1C(=O)OC
InChIInChI=1S/C17H20N2O4S/c1-4-19(5-2)13(20)10-24-16-14(17(22)23-3)15(21)11-8-6-7-9-12(11)18-16/h6-9H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyXULVHKGIZJXVQS-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate

methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 22424267) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID22424267
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCN(CC)C(=O)CSc1[nH]c2ccccc2c(=O)c1C(=O)OC
InChIInChI=1S/C17H20N2O4S/c1-4-19(5-2)13(20)10-24-16-14(17(22)23-3)15(21)11-8-6-7-9-12(11)18-16/h6-9H,4-5,10H2,1-3H3,(H,18,21)
InChIKeyXULVHKGIZJXVQS-UHFFFAOYSA-N
XLogP2.28
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 22424267) is methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is CCN(CC)C(=O)CSc1[nH]c2ccccc2c(=O)c1C(=O)OC.
What is the InChIKey of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is XULVHKGIZJXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-19(5-2)13(20)10-24-16-14(17(22)23-3)15(21)11-8-6-7-9-12(11)18-16/h6-9H,4-5,10H2,1-3H3,(H,18,21).
What are the key properties of methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate?
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 22424267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).