ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

C18H19NO5S — CID 1105822

IUPACethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyQJIGPMXRLQKCFK-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.45
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 1105822) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
PubChem CID1105822
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C
InChIInChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21)
InChIKeyQJIGPMXRLQKCFK-UHFFFAOYSA-N
XLogP3.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (CID 1105822) is ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is QJIGPMXRLQKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-23-18(22)15-11(2)16(12(3)20)25-17(15)19-14(21)10-24-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,21).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).