ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate

C23H24N2O5S — CID 33042658

About ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 33042658) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
• PubChem CID: 33042658
• Molecular Formula: C23H24N2O5S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.14
• IUPAC Name: ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H24N2O5S/c1-2-29-23(28)21-18(17(12-24)22(25)31-21)13-30-20(27)10-9-19(26)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11H,2-6,9-10,13,25H2,1H3
• InChIKey: XDQSLRNXDOAAHB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 119.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate (CID 33042658) is ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCC(=O)c1ccc2c(c1)CCCC2.

What is the InChIKey of ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate?

The InChIKey is XDQSLRNXDOAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-2-29-23(28)21-18(17(12-24)22(25)31-21)13-30-20(27)10-9-19(26)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11H,2-6,9-10,13,25H2,1H3.

What are the key properties of ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate?

ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-4-cyano-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 33042658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).