1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

C17H18N2O4S — CID 86294509

IUPAC1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESCNC(=O)COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C17H18N2O4S/c1-18-15(20)10-23-11-3-4-13-12(9-11)14(5-8-19-13)24-17(16(21)22)6-2-7-17/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,20)(H,21,22)
InChIKeySJLWFKXIXUHBEX-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.46
Rot. Bonds6

About 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid

1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 86294509) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID86294509
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESCNC(=O)COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1
InChIInChI=1S/C17H18N2O4S/c1-18-15(20)10-23-11-3-4-13-12(9-11)14(5-8-19-13)24-17(16(21)22)6-2-7-17/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,20)(H,21,22)
InChIKeySJLWFKXIXUHBEX-UHFFFAOYSA-N
XLogP2.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid (CID 86294509) is 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is CNC(=O)COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.
What is the InChIKey of 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is SJLWFKXIXUHBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-18-15(20)10-23-11-3-4-13-12(9-11)14(5-8-19-13)24-17(16(21)22)6-2-7-17/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(methylamino)-2-oxoethoxy]quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86294509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).