ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate

C27H30N2O6S — CID 92879809

About ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate (PubChem CID 92879809) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate
• PubChem CID: 92879809
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(C)=O)sc2c(O[C@H](CC)C(=O)N3CCOc4ccc(C)cc43)c(C)ccc12
• InChI: InChI=1S/C27H30N2O6S/c1-6-20(26(31)29-12-13-34-21-11-8-15(3)14-19(21)29)35-23-16(4)9-10-18-22(27(32)33-7-2)25(28-17(5)30)36-24(18)23/h8-11,14,20H,6-7,12-13H2,1-5H3,(H,28,30)/t20-/m1/s1
• InChIKey: NIGSENWXYYQTJS-HXUWFJFHSA-N
• XLogP: 5.24
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate (CID 92879809) is ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(O[C@H](CC)C(=O)N3CCOc4ccc(C)cc43)c(C)ccc12.

What is the InChIKey of ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate?

The InChIKey is NIGSENWXYYQTJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-6-20(26(31)29-12-13-34-21-11-8-15(3)14-19(21)29)35-23-16(4)9-10-18-22(27(32)33-7-2)25(28-17(5)30)36-24(18)23/h8-11,14,20H,6-7,12-13H2,1-5H3,(H,28,30)/t20-/m1/s1.

What are the key properties of ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate?

ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92879809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).