[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate

C26H29ClN2O4S — CID 71048684

About [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate

[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 71048684) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 71048684
• Molecular Formula: C26H29ClN2O4S
• Molecular Weight: 501.05 g/mol
• Exact Mass: 500.15
• IUPAC Name: [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate
• SMILES: CCC1=CCC(C(=O)OCc2c(-c3cc(Cl)ccc3OC)ccc3c2N(C)C(=O)C(C)(C)N3)S1
• InChI: InChI=1S/C26H29ClN2O4S/c1-6-16-8-12-22(34-16)24(30)33-14-19-17(18-13-15(27)7-11-21(18)32-5)9-10-20-23(19)29(4)25(31)26(2,3)28-20/h7-11,13,22,28H,6,12,14H2,1-5H3
• InChIKey: ATYOFRXTTWKMPL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate?

The IUPAC name of [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate (CID 71048684) is [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate.

What is the SMILES notation for [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate?

The canonical SMILES for [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate is CCC1=CCC(C(=O)OCc2c(-c3cc(Cl)ccc3OC)ccc3c2N(C)C(=O)C(C)(C)N3)S1.

What is the InChIKey of [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate?

The InChIKey is ATYOFRXTTWKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-6-16-8-12-22(34-16)24(30)33-14-19-17(18-13-15(27)7-11-21(18)32-5)9-10-20-23(19)29(4)25(31)26(2,3)28-20/h7-11,13,22,28H,6,12,14H2,1-5H3.

What are the key properties of [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate?

[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 501.05 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-ethyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 71048684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).