methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C23H22N2O6S — CID 118317783

IUPACmethyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C23H22N2O6S/c1-15-14-24(22(26)21-5-4-12-31-21)20-13-17(8-11-19(20)25(15)23(27)30-2)16-6-9-18(10-7-16)32(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
InChIKeyFNGHABKDXSWAPR-HNNXBMFYSA-N
MW454.50 g/mol
LogP3.97
Rot. Bonds3

About methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317783) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317783
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C23H22N2O6S/c1-15-14-24(22(26)21-5-4-12-31-21)20-13-17(8-11-19(20)25(15)23(27)30-2)16-6-9-18(10-7-16)32(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1
InChIKeyFNGHABKDXSWAPR-HNNXBMFYSA-N
XLogP3.97
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118317783) is methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is COC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C.
What is the InChIKey of methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is FNGHABKDXSWAPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-15-14-24(22(26)21-5-4-12-31-21)20-13-17(8-11-19(20)25(15)23(27)30-2)16-6-9-18(10-7-16)32(3,28)29/h4-13,15H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(furan-2-carbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).