2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate

C28H30N2O4S — CID 20702863

IUPAC2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1ccc2c(OC(=O)C(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1
InChIInChI=1S/C28H30N2O4S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)35-25(24(19)34-27(32)28(3,4)5)22-16-29-20-9-7-8-10-21(20)30-22/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyZBXCWVBHSVFLOW-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.59
Rot. Bonds7

About 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate

2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate (PubChem CID 20702863) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
PubChem CID20702863
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1ccc2c(OC(=O)C(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1
InChIInChI=1S/C28H30N2O4S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)35-25(24(19)34-27(32)28(3,4)5)22-16-29-20-9-7-8-10-21(20)30-22/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyZBXCWVBHSVFLOW-UHFFFAOYSA-N
XLogP6.59
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The IUPAC name of 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate (CID 20702863) is 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCc1ccc2c(OC(=O)C(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The InChIKey is ZBXCWVBHSVFLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)35-25(24(19)34-27(32)28(3,4)5)22-16-29-20-9-7-8-10-21(20)30-22/h7-12,15-17H,6,13-14H2,1-5H3.
What are the key properties of 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate has a molecular weight of 490.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoyloxy)-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate is sourced from PubChem (CID 20702863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).