2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid

C12H15NO4S — CID 2446596

IUPAC2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCCNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGAOPNWVXKCJECB-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.24
Rot. Bonds7

About 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2446596) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2446596
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCCNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGAOPNWVXKCJECB-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2446596) is 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid is COCCNC(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is GAOPNWVXKCJECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2446596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).