2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate

C28H30N2O5S — CID 20710210

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1ccc2c(OC(=O)OC(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1
InChIInChI=1S/C28H30N2O5S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)36-25(24(19)34-27(32)35-28(3,4)5)22-16-29-20-9-7-8-10-21(20)30-22/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyLXLAVGNMXNCGGT-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.96
Rot. Bonds7

About 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate

2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate (PubChem CID 20710210) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
PubChem CID20710210
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCc1ccc2c(OC(=O)OC(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1
InChIInChI=1S/C28H30N2O5S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)36-25(24(19)34-27(32)35-28(3,4)5)22-16-29-20-9-7-8-10-21(20)30-22/h7-12,15-17H,6,13-14H2,1-5H3
InChIKeyLXLAVGNMXNCGGT-UHFFFAOYSA-N
XLogP6.96
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate (CID 20710210) is 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCc1ccc2c(OC(=O)OC(C)(C)C)c(-c3cnc4ccccc4n3)sc2c1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
The InChIKey is LXLAVGNMXNCGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-6-17(2)26(31)33-14-13-18-11-12-19-23(15-18)36-25(24(19)34-27(32)35-28(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-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate?
2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate has a molecular weight of 506.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-quinoxalin-2-yl-1-benzothiophen-6-yl]ethyl 2-methylbutanoate is sourced from PubChem (CID 20710210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).