methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate

C25H21N3O3S — CID 46357662

IUPACmethyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-31-25(30)18-11-5-6-12-19(18)27-23(29)16-32-24-22(15-17-9-3-2-4-10-17)26-20-13-7-8-14-21(20)28-24/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeySHUYKLKPTDCTAB-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.74
Rot. Bonds7

About methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 46357662) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID46357662
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Namemethyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1ccccc1
InChIInChI=1S/C25H21N3O3S/c1-31-25(30)18-11-5-6-12-19(18)27-23(29)16-32-24-22(15-17-9-3-2-4-10-17)26-20-13-7-8-14-21(20)28-24/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeySHUYKLKPTDCTAB-UHFFFAOYSA-N
XLogP4.74
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzylquinoxalin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 46357656
N-(2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357608
2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46357720
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-phenylacetamide
CID 46357628
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
methyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]benzoate
CID 3214198
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 46357700
methyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 1173353
methyl 2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 45498985
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate (CID 46357662) is methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2nc1Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is SHUYKLKPTDCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-31-25(30)18-11-5-6-12-19(18)27-23(29)16-32-24-22(15-17-9-3-2-4-10-17)26-20-13-7-8-14-21(20)28-24/h2-14H,15-16H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 443.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-benzylquinoxalin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46357662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).