ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate

C27H25NO4S — CID 5069867

IUPACethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C27H25NO4S/c1-4-31-27(30)25-23(22-11-7-9-19-8-5-6-10-21(19)22)16-33-26(25)28-24(29)15-32-20-13-12-17(2)18(3)14-20/h5-14,16H,4,15H2,1-3H3,(H,28,29)
InChIKeySNCKBRDWOOWOEF-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.38
Rot. Bonds7

About ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate

ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate (PubChem CID 5069867) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate
PubChem CID5069867
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C27H25NO4S/c1-4-31-27(30)25-23(22-11-7-9-19-8-5-6-10-21(19)22)16-33-26(25)28-24(29)15-32-20-13-12-17(2)18(3)14-20/h5-14,16H,4,15H2,1-3H3,(H,28,29)
InChIKeySNCKBRDWOOWOEF-UHFFFAOYSA-N
XLogP6.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate (CID 5069867) is ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The InChIKey is SNCKBRDWOOWOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-4-31-27(30)25-23(22-11-7-9-19-8-5-6-10-21(19)22)16-33-26(25)28-24(29)15-32-20-13-12-17(2)18(3)14-20/h5-14,16H,4,15H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-naphthalen-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 5069867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).