[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H25N3O5S — CID 2464504

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)CCCC2
InChIInChI=1S/C23H25N3O5S/c1-13(27)24-20-19(14-8-4-7-11-17(14)32-20)21(29)31-12-18(28)26-16-10-6-5-9-15(16)25-22(30)23(26,2)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,24,27)(H,25,30)
InChIKeySNAZAUPCPIAQLP-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.51
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2464504) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2464504
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)CCCC2
InChIInChI=1S/C23H25N3O5S/c1-13(27)24-20-19(14-8-4-7-11-17(14)32-20)21(29)31-12-18(28)26-16-10-6-5-9-15(16)25-22(30)23(26,2)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,24,27)(H,25,30)
InChIKeySNAZAUPCPIAQLP-UHFFFAOYSA-N
XLogP3.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16540080
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940267
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46668822
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074111
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8747777
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4654393
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3901770
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536017
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723276

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2464504) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccccc3NC(=O)C1(C)C)CCCC2.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SNAZAUPCPIAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-13(27)24-20-19(14-8-4-7-11-17(14)32-20)21(29)31-12-18(28)26-16-10-6-5-9-15(16)25-22(30)23(26,2)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,24,27)(H,25,30).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2464504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).