ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate

C16H17NO4S — CID 793387

IUPACethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O
InChIInChI=1S/C16H17NO4S/c1-4-21-16(19)15-13(17-10(2)18)9-14(22-15)11-5-7-12(20-3)8-6-11/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyVLXWNKLNMDQYBE-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.56
Rot. Bonds5

About ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate

ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate (PubChem CID 793387) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
PubChem CID793387
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O
InChIInChI=1S/C16H17NO4S/c1-4-21-16(19)15-13(17-10(2)18)9-14(22-15)11-5-7-12(20-3)8-6-11/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyVLXWNKLNMDQYBE-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate (CID 793387) is ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate?
The InChIKey is VLXWNKLNMDQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-4-21-16(19)15-13(17-10(2)18)9-14(22-15)11-5-7-12(20-3)8-6-11/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate?
ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-(4-methoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 793387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).