3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid

C15H14N4O4S — CID 916166

IUPAC3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid
SMILESCCOC(=O)c1cnc2c(ccc3nsnc32)c1NCCC(=O)O
InChIInChI=1S/C15H14N4O4S/c1-2-23-15(22)9-7-17-13-8(12(9)16-6-5-11(20)21)3-4-10-14(13)19-24-18-10/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyCXRNMPSJAGTMHE-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.30
Rot. Bonds6

About 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid

3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid (PubChem CID 916166) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid
PubChem CID916166
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid
SMILESCCOC(=O)c1cnc2c(ccc3nsnc32)c1NCCC(=O)O
InChIInChI=1S/C15H14N4O4S/c1-2-23-15(22)9-7-17-13-8(12(9)16-6-5-11(20)21)3-4-10-14(13)19-24-18-10/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,20,21)
InChIKeyCXRNMPSJAGTMHE-UHFFFAOYSA-N
XLogP2.30
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid (CID 916166) is 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid is CCOC(=O)c1cnc2c(ccc3nsnc32)c1NCCC(=O)O.
What is the InChIKey of 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid?
The InChIKey is CXRNMPSJAGTMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-23-15(22)9-7-17-13-8(12(9)16-6-5-11(20)21)3-4-10-14(13)19-24-18-10/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid?
3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid has a molecular weight of 346.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-ethoxycarbonyl-[1,2,5]thiadiazolo[3,4-h]quinolin-6-yl)amino]propanoic acid is sourced from PubChem (CID 916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).