methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C28H26N2O7S2 — CID 100768336

About methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100768336) has the molecular formula C28H26N2O7S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• PubChem CID: 100768336
• Molecular Formula: C28H26N2O7S2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.12
• IUPAC Name: methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• SMILES: CCN(c1ccc2sc(C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)cc2c1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H26N2O7S2/c1-4-30(39(33,34)21-12-10-20(35-2)11-13-21)19-9-14-25-18(15-19)16-26(38-25)27(31)29-17-24(28(32)36-3)37-23-8-6-5-7-22(23)29/h5-16,24H,4,17H2,1-3H3/t24-/m0/s1
• InChIKey: IKRHAHVXRXDXOL-DEOSSOPVSA-N
• XLogP: 4.71
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The IUPAC name of methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100768336) is methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

What is the SMILES notation for methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The canonical SMILES for methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCN(c1ccc2sc(C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)cc2c1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The InChIKey is IKRHAHVXRXDXOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N2O7S2/c1-4-30(39(33,34)21-12-10-20(35-2)11-13-21)19-9-14-25-18(15-19)16-26(38-25)27(31)29-17-24(28(32)36-3)37-23-8-6-5-7-22(23)29/h5-16,24H,4,17H2,1-3H3/t24-/m0/s1.

What are the key properties of methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100768336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).