3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid

C21H18N2O3S — CID 58916438

IUPAC3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)c1
InChIInChI=1S/C21H18N2O3S/c24-20-19(12-16-7-4-10-27-16)23(18-9-2-1-8-17(18)22-20)13-14-5-3-6-15(11-14)21(25)26/h1-11,19H,12-13H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyNOVRVKBTSRDMRZ-LJQANCHMSA-N
MW378.45 g/mol
LogP4.02
Rot. Bonds5

About 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid

3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid (PubChem CID 58916438) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid
PubChem CID58916438
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)c1
InChIInChI=1S/C21H18N2O3S/c24-20-19(12-16-7-4-10-27-16)23(18-9-2-1-8-17(18)22-20)13-14-5-3-6-15(11-14)21(25)26/h1-11,19H,12-13H2,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyNOVRVKBTSRDMRZ-LJQANCHMSA-N
XLogP4.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-hydroxy-4-[[3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 73300939
(2S)-2-benzyl-1-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 10739812
(2S)-2-benzyl-1-(naphthalen-2-ylmethyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 11796451
4-[[2-[(4-fluorophenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]-N-hydroxybenzamide
CID 73300935
3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
CID 122030782
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
N-hydroxy-4-[[2-(1H-indol-3-ylmethyl)-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 73301337
3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87459363
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
4-[3-(morpholin-4-ylmethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 30398183
3-propyl-4-(thiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 170319935

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid (CID 58916438) is 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2c3ccccc3NC(=O)[C@H]2Cc2cccs2)c1.
What is the InChIKey of 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid?
The InChIKey is NOVRVKBTSRDMRZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-20-19(12-16-7-4-10-27-16)23(18-9-2-1-8-17(18)22-20)13-14-5-3-6-15(11-14)21(25)26/h1-11,19H,12-13H2,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid?
3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-oxo-2-(thiophen-2-ylmethyl)-2,4-dihydroquinoxalin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58916438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).