[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

C29H35N3O6S — CID 89136133

About [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 89136133) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 89136133
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
• SMILES: COc1cc(OC(=O)NC(C)C)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C29H35N3O6S/c1-16(2)30-28(35)38-18-9-10-20(23(14-18)36-7)19-11-12-22-25(32(6)27(34)29(4,5)31-22)21(19)15-37-26(33)24-13-8-17(3)39-24/h8-12,14,16,24,31H,13,15H2,1-7H3,(H,30,35)
• InChIKey: QYEXOCUHGPDVBV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The IUPAC name of [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (CID 89136133) is [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.

What is the SMILES notation for [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The canonical SMILES for [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is COc1cc(OC(=O)NC(C)C)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

The InChIKey is QYEXOCUHGPDVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-16(2)30-28(35)38-18-9-10-20(23(14-18)36-7)19-11-12-22-25(32(6)27(34)29(4,5)31-22)21(19)15-37-26(33)24-13-8-17(3)39-24/h8-12,14,16,24,31H,13,15H2,1-7H3,(H,30,35).

What are the key properties of [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?

[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 89136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).