2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid

C16H12N2O2S — CID 64928769

IUPAC2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(Sc2cnc3ccccc3n2)cc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)9-11-5-7-12(8-6-11)21-15-10-17-13-3-1-2-4-14(13)18-15/h1-8,10H,9H2,(H,19,20)
InChIKeyHKPWPXVJOVLGAN-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid

2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid (PubChem CID 64928769) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
PubChem CID64928769
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(Sc2cnc3ccccc3n2)cc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)9-11-5-7-12(8-6-11)21-15-10-17-13-3-1-2-4-14(13)18-15/h1-8,10H,9H2,(H,19,20)
InChIKeyHKPWPXVJOVLGAN-UHFFFAOYSA-N
XLogP3.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64929366
2-(4-pyridazin-3-ylsulfanylphenyl)acetic acid
CID 64927782
2-[4-(6-methylpyridazin-3-yl)sulfanylphenyl]acetic acid
CID 64929753
2-(4-pyrazolo[1,5-a]pyrimidin-5-ylsulfanylphenyl)acetic acid
CID 115372236
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
CID 114786375
2-[4-[2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 64928181
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(6-propan-2-ylpyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 64927194
2-(2-quinoxalin-2-yloxyphenyl)acetic acid
CID 80735910
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
2-[4-(5-iodopyrimidin-4-yl)sulfanylphenyl]acetic acid
CID 66340086
(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
CID 736253

Frequently Asked Questions

What is the IUPAC name of 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid (CID 64928769) is 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid is O=C(O)Cc1ccc(Sc2cnc3ccccc3n2)cc1.
What is the InChIKey of 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid?
The InChIKey is HKPWPXVJOVLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)9-11-5-7-12(8-6-11)21-15-10-17-13-3-1-2-4-14(13)18-15/h1-8,10H,9H2,(H,19,20).
What are the key properties of 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid?
2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid has a molecular weight of 296.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-quinoxalin-2-ylsulfanylphenyl)acetic acid is sourced from PubChem (CID 64928769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).