methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H26N2O5S — CID 102595534

About methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102595534) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 102595534
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc2oc(-c3sc4ccccc4c3C)nc2c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26N2O5S/c1-14-16-8-6-7-9-20(16)33-21(14)22-26-17-12-15(10-11-19(17)31-22)13-18(23(28)30-5)27-24(29)32-25(2,3)4/h6-12,18H,13H2,1-5H3,(H,27,29)/t18-/m0/s1
• InChIKey: YEPGQLVYRGNYLT-SFHVURJKSA-N
• XLogP: 5.63
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102595534) is methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc2oc(-c3sc4ccccc4c3C)nc2c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is YEPGQLVYRGNYLT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14-16-8-6-7-9-20(16)33-21(14)22-26-17-12-15(10-11-19(17)31-22)13-18(23(28)30-5)27-24(29)32-25(2,3)4/h6-12,18H,13H2,1-5H3,(H,27,29)/t18-/m0/s1.

What are the key properties of methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 466.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102595534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).