ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H34N2O5S — CID 18940453

About ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 18940453) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 18940453
• Molecular Formula: C21H34N2O5S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.22
• IUPAC Name: ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccc(CN2CCCCCC2)s1
• InChI: InChI=1S/C21H34N2O5S/c1-5-27-19(25)17(22-20(26)28-21(2,3)4)18(24)16-11-10-15(29-16)14-23-12-8-6-7-9-13-23/h10-11,17-18,24H,5-9,12-14H2,1-4H3,(H,22,26)
• InChIKey: GKYNOHXNXAIYMN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 18940453) is ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccc(CN2CCCCCC2)s1.

What is the InChIKey of ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is GKYNOHXNXAIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-5-27-19(25)17(22-20(26)28-21(2,3)4)18(24)16-11-10-15(29-16)14-23-12-8-6-7-9-13-23/h10-11,17-18,24H,5-9,12-14H2,1-4H3,(H,22,26).

What are the key properties of ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 426.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 18940453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).