[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

C26H28N2O5S — CID 143956242

IUPAC[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C26H28N2O5S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20/h6-7,9-13,27,29H,8,14H2,1-5H3
InChIKeyMXSDPBDILBXWIX-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.34
Rot. Bonds5

About [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate

[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 143956242) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID143956242
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C26H28N2O5S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20/h6-7,9-13,27,29H,8,14H2,1-5H3
InChIKeyMXSDPBDILBXWIX-UHFFFAOYSA-N
XLogP5.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate (CID 143956242) is [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is COC1=CCC(O)=CC=C1c1ccc2c(c1COC(=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is MXSDPBDILBXWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-15-6-13-22(34-15)24(30)33-14-19-17(18-9-7-16(29)8-12-21(18)32-5)10-11-20-23(19)28(4)25(31)26(2,3)27-20/h6-7,9-13,27,29H,8,14H2,1-5H3.
What are the key properties of [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate?
[6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxy-7-methoxycyclohepta-1,3,6-trien-1-yl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 143956242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).