ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate

C17H21NO4S — CID 70967319

IUPACethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(NC(C)=O)SC(C)C1c1ccc(OC)cc1
InChIInChI=1S/C17H21NO4S/c1-5-22-17(20)15-14(10(2)23-16(15)18-11(3)19)12-6-8-13(21-4)9-7-12/h6-10,14H,5H2,1-4H3,(H,18,19)
InChIKeyZZNREVFBOUXLQD-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.82
Rot. Bonds5

About ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate

ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 70967319) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate
PubChem CID70967319
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(NC(C)=O)SC(C)C1c1ccc(OC)cc1
InChIInChI=1S/C17H21NO4S/c1-5-22-17(20)15-14(10(2)23-16(15)18-11(3)19)12-6-8-13(21-4)9-7-12/h6-10,14H,5H2,1-4H3,(H,18,19)
InChIKeyZZNREVFBOUXLQD-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate (CID 70967319) is ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=C(NC(C)=O)SC(C)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is ZZNREVFBOUXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-22-17(20)15-14(10(2)23-16(15)18-11(3)19)12-6-8-13(21-4)9-7-12/h6-10,14H,5H2,1-4H3,(H,18,19).
What are the key properties of ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate?
ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 70967319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).