2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid

C14H16ClN3O2S — CID 108777993

IUPAC2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(Nc1nc2ccccc2nc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O2S/c1-2-21-8-7-11(14(19)20)18-13-12(15)16-9-5-3-4-6-10(9)17-13/h3-6,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyCDHPDRWMXHPXHF-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.29
Rot. Bonds7

About 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid

2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108777993) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID108777993
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(Nc1nc2ccccc2nc1Cl)C(=O)O
InChIInChI=1S/C14H16ClN3O2S/c1-2-21-8-7-11(14(19)20)18-13-12(15)16-9-5-3-4-6-10(9)17-13/h3-6,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyCDHPDRWMXHPXHF-UHFFFAOYSA-N
XLogP3.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid (CID 108777993) is 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid is CCSCCC(Nc1nc2ccccc2nc1Cl)C(=O)O.
What is the InChIKey of 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is CDHPDRWMXHPXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-21-8-7-11(14(19)20)18-13-12(15)16-9-5-3-4-6-10(9)17-13/h3-6,11H,2,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid?
2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 325.82 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinoxalin-2-yl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108777993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).